(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(4S,7S,8R)-7-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-8-hydroxy-5-oxononan-4-yl]-4-hydroxypyrrolidine-2-carboxamide

C63H89N15O13 — CID 59638403

IUPAC(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(4S,7S,8R)-7-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-8-hydroxy-5-oxononan-4-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)NCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C63H89N15O13/c1-35(2)25-48(53(83)29-40(15-11-24-70-62(67)68-5)57(87)76-50(56(64)86)28-41-32-71-46-17-10-9-16-44(41)46)77-63(91)72-33-55(85)49(26-38-13-7-6-8-14-38)75-58(88)45(36(3)79)31-54(84)47(18-12-23-69-61(65)66)74-59(89)52-30-43(82)34-78(52)60(90)51(73-37(4)80)27-39-19-21-42(81)22-20-39/h6-10,13-14,16-17,19-22,32,35-36,40,43,45,47-52,71,79,81-82H,11-12,15,18,23-31,33-34H2,1-5H3,(H2,64,86)(H,73,80)(H,74,89)(H,75,88)(H,76,87)(H4,65,66,69)(H3,67,68,70)(H2,72,77,91)/t36-,40-,43-,45+,47+,48+,49+,50+,51-,52+/m1/s1
InChIKeyKIGKWLPSCVGSMH-OCJFIIOXSA-N
MW1264.50 g/mol
LogP-0.51
Rot. Bonds36

About (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(4S,7S,8R)-7-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-8-hydroxy-5-oxononan-4-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(4S,7S,8R)-7-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-8-hydroxy-5-oxononan-4-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 59638403) has the molecular formula C63H89N15O13 and a molecular weight of 1264.50 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(4S,7S,8R)-7-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-8-hydroxy-5-oxononan-4-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(4S,7S,8R)-7-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-8-hydroxy-5-oxononan-4-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID59638403
Molecular FormulaC63H89N15O13
Molecular Weight1264.50 g/mol
Exact Mass1263.68
IUPAC Name(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(4S,7S,8R)-7-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-8-hydroxy-5-oxononan-4-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)NCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C63H89N15O13/c1-35(2)25-48(53(83)29-40(15-11-24-70-62(67)68-5)57(87)76-50(56(64)86)28-41-32-71-46-17-10-9-16-44(41)46)77-63(91)72-33-55(85)49(26-38-13-7-6-8-14-38)75-58(88)45(36(3)79)31-54(84)47(18-12-23-69-61(65)66)74-59(89)52-30-43(82)34-78(52)60(90)51(73-37(4)80)27-39-19-21-42(81)22-20-39/h6-10,13-14,16-17,19-22,32,35-36,40,43,45,47-52,71,79,81-82H,11-12,15,18,23-31,33-34H2,1-5H3,(H2,64,86)(H,73,80)(H,74,89)(H,75,88)(H,76,87)(H4,65,66,69)(H3,67,68,70)(H2,72,77,91)/t36-,40-,43-,45+,47+,48+,49+,50+,51-,52+/m1/s1
InChIKeyKIGKWLPSCVGSMH-OCJFIIOXSA-N
XLogP-0.51
TPSA463.43 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.50
LogP ≤ 5-0.51
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(4S,7S,8R)-7-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-8-hydroxy-5-oxononan-4-yl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2R)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide
CID 59638389
(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-6-hydroxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 59638426
(2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-1-(3-fluorophenyl)-3-oxobutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide
CID 59638400
(2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,5R)-6-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide
CID 58177833
(2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-methyl-4-oxoheptanediamide
CID 59638357
(2S,5S)-5-[[(2S,5R)-5-acetamido-2-(3-amino-3-oxopropyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-N-[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide
CID 59638431
(2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-6-[[(5S,8R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-11-[(N'-methylcarbamimidoyl)amino]-6-oxoundecan-5-yl]amino]-1-cyclohexyl-3,6-dioxohexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide
CID 58177835
2-[[1-[2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[[1-[2-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
CID 74381884
(2R)-2-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
CID 89195654
(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(E,2S,8R,11R)-11-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-14-[(N'-methylcarbamimidoyl)amino]-8-(2-methylpropyl)-3,9-dioxotetradec-6-en-2-yl]carbamoyl]-1-(carbamoylamino)-6-hydroxy-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 58177834
(2S)-2-[[(2S,4R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
CID 175782936
(2R,5S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-7-methyl-2-[3-[(N'-methylcarbamimidoyl)amino]propyl]-5-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]-4-oxooctanamide
CID 158076402

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(4S,7S,8R)-7-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-8-hydroxy-5-oxononan-4-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(4S,7S,8R)-7-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-8-hydroxy-5-oxononan-4-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 59638403) is (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(4S,7S,8R)-7-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-8-hydroxy-5-oxononan-4-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(4S,7S,8R)-7-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-8-hydroxy-5-oxononan-4-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(4S,7S,8R)-7-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-8-hydroxy-5-oxononan-4-yl]-4-hydroxypyrrolidine-2-carboxamide is C/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)NCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.
What is the InChIKey of (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(4S,7S,8R)-7-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-8-hydroxy-5-oxononan-4-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is KIGKWLPSCVGSMH-OCJFIIOXSA-N. The full InChI is InChI=1S/C63H89N15O13/c1-35(2)25-48(53(83)29-40(15-11-24-70-62(67)68-5)57(87)76-50(56(64)86)28-41-32-71-46-17-10-9-16-44(41)46)77-63(91)72-33-55(85)49(26-38-13-7-6-8-14-38)75-58(88)45(36(3)79)31-54(84)47(18-12-23-69-61(65)66)74-59(89)52-30-43(82)34-78(52)60(90)51(73-37(4)80)27-39-19-21-42(81)22-20-39/h6-10,13-14,16-17,19-22,32,35-36,40,43,45,47-52,71,79,81-82H,11-12,15,18,23-31,33-34H2,1-5H3,(H2,64,86)(H,73,80)(H,74,89)(H,75,88)(H,76,87)(H4,65,66,69)(H3,67,68,70)(H2,72,77,91)/t36-,40-,43-,45+,47+,48+,49+,50+,51-,52+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(4S,7S,8R)-7-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-8-hydroxy-5-oxononan-4-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(4S,7S,8R)-7-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-8-hydroxy-5-oxononan-4-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1264.50 g/mol, XLogP of -0.51, 36 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(4S,7S,8R)-7-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-8-hydroxy-5-oxononan-4-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 59638403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).