(2S)-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]-2-[[(2S)-1-[(2R)-2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]butanediamide

C64H83FN16O14 — CID 44538502

About (2S)-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]-2-[[(2S)-1-[(2R)-2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]butanediamide

(2S)-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]-2-[[(2S)-1-[(2R)-2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]butanediamide (PubChem CID 44538502) has the molecular formula C64H83FN16O14 and a molecular weight of 1319.46 g/mol. Its IUPAC name is (2S)-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]-2-[[(2S)-1-[(2R)-2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-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]-2-[[(2S)-1-[(2R)-2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]butanediamide
• PubChem CID: 44538502
• Molecular Formula: C64H83FN16O14
• Molecular Weight: 1319.46 g/mol
• Exact Mass: 1318.63
• IUPAC Name: (2S)-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]-2-[[(2S)-1-[(2R)-2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]butanediamide
• SMILES: C/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1C(O)CCN1C(=O)[C@@H](Cc1ccc(O)cc1)NCC(=O)c1ccc(F)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C64H83FN16O14/c1-34(2)27-46(57(89)73-44(15-10-25-70-63(68)69-4)56(88)74-45(55(67)87)30-39-32-71-43-14-9-8-13-42(39)43)77-64(95)80-79-59(91)47(28-36-11-6-5-7-12-36)75-60(92)53(35(3)82)78-58(90)48(31-52(66)86)76-61(93)54-50(84)24-26-81(54)62(94)49(29-37-16-22-41(83)23-17-37)72-33-51(85)38-18-20-40(65)21-19-38/h5-9,11-14,16-23,32,34-35,44-50,53-54,71-72,82-84H,10,15,24-31,33H2,1-4H3,(H2,66,86)(H2,67,87)(H,73,89)(H,74,88)(H,75,92)(H,76,93)(H,78,90)(H,79,91)(H3,68,69,70)(H2,77,80,95)/t35-,44+,45+,46+,47+,48+,49-,50?,53+,54+/m1/s1
• InChIKey: LGQAEJQEQZXQJG-MXNNOOETSA-N
• XLogP: -1.93
• TPSA: 478.21 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.46
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-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]-2-[[(2S)-1-[(2R)-2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]butanediamide?

The IUPAC name of (2S)-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]-2-[[(2S)-1-[(2R)-2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]butanediamide (CID 44538502) is (2S)-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]-2-[[(2S)-1-[(2R)-2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]butanediamide.

What is the SMILES notation for (2S)-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]-2-[[(2S)-1-[(2R)-2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]butanediamide?

The canonical SMILES for (2S)-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]-2-[[(2S)-1-[(2R)-2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]butanediamide is C/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1C(O)CCN1C(=O)[C@@H](Cc1ccc(O)cc1)NCC(=O)c1ccc(F)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of (2S)-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]-2-[[(2S)-1-[(2R)-2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]butanediamide?

The InChIKey is LGQAEJQEQZXQJG-MXNNOOETSA-N. The full InChI is InChI=1S/C64H83FN16O14/c1-34(2)27-46(57(89)73-44(15-10-25-70-63(68)69-4)56(88)74-45(55(67)87)30-39-32-71-43-14-9-8-13-42(39)43)77-64(95)80-79-59(91)47(28-36-11-6-5-7-12-36)75-60(92)53(35(3)82)78-58(90)48(31-52(66)86)76-61(93)54-50(84)24-26-81(54)62(94)49(29-37-16-22-41(83)23-17-37)72-33-51(85)38-18-20-40(65)21-19-38/h5-9,11-14,16-23,32,34-35,44-50,53-54,71-72,82-84H,10,15,24-31,33H2,1-4H3,(H2,66,86)(H2,67,87)(H,73,89)(H,74,88)(H,75,92)(H,76,93)(H,78,90)(H,79,91)(H3,68,69,70)(H2,77,80,95)/t35-,44+,45+,46+,47+,48+,49-,50?,53+,54+/m1/s1.

What are the key properties of (2S)-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]-2-[[(2S)-1-[(2R)-2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]butanediamide?

(2S)-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]-2-[[(2S)-1-[(2R)-2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]butanediamide has a molecular weight of 1319.46 g/mol, XLogP of -1.93, 33 rotatable bonds, 17 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]-2-[[(2S)-1-[(2R)-2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]butanediamide is sourced from PubChem (CID 44538502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).