(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(3S,10S,13S,16S)-10-(hydroxymethyl)-3,13-bis[(4-hydroxyphenyl)methyl]-2,5,9,12,15-pentaoxo-7-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecan-8-yl]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanamide

C59H76N16O13S2 — CID 126961670

IUPAC(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(3S,10S,13S,16S)-10-(hydroxymethyl)-3,13-bis[(4-hydroxyphenyl)methyl]-2,5,9,12,15-pentaoxo-7-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecan-8-yl]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanamide
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)N1SCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C59H76N16O13S2/c1-31(2)49(56(86)68-40(9-5-19-64-59(61)62)51(81)69-41(50(60)80)24-35-26-63-30-66-35)73-53(83)43(23-34-25-65-39-8-4-3-7-38(34)39)71-55(85)47(28-89)75-58(88)45(27-76)72-52(82)42(21-32-11-15-36(77)16-12-32)70-54(84)46-10-6-20-74(46)57(87)44(67-48(79)29-90-75)22-33-13-17-37(78)18-14-33/h3-4,7-8,11-18,25-26,30-31,40-47,49,65,76-78,89H,5-6,9-10,19-24,27-29H2,1-2H3,(H2,60,80)(H,63,66)(H,67,79)(H,68,86)(H,69,81)(H,70,84)(H,71,85)(H,72,82)(H,73,83)(H4,61,62,64)/t40-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1
InChIKeyZYQWZVMIQOWFQY-HMPCVODFSA-N
MW1281.49 g/mol
LogP-2.07
Rot. Bonds25

About (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(3S,10S,13S,16S)-10-(hydroxymethyl)-3,13-bis[(4-hydroxyphenyl)methyl]-2,5,9,12,15-pentaoxo-7-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecan-8-yl]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanamide

(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(3S,10S,13S,16S)-10-(hydroxymethyl)-3,13-bis[(4-hydroxyphenyl)methyl]-2,5,9,12,15-pentaoxo-7-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecan-8-yl]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanamide (PubChem CID 126961670) has the molecular formula C59H76N16O13S2 and a molecular weight of 1281.49 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(3S,10S,13S,16S)-10-(hydroxymethyl)-3,13-bis[(4-hydroxyphenyl)methyl]-2,5,9,12,15-pentaoxo-7-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecan-8-yl]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(3S,10S,13S,16S)-10-(hydroxymethyl)-3,13-bis[(4-hydroxyphenyl)methyl]-2,5,9,12,15-pentaoxo-7-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecan-8-yl]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanamide
PubChem CID126961670
Molecular FormulaC59H76N16O13S2
Molecular Weight1281.49 g/mol
Exact Mass1280.52
IUPAC Name(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(3S,10S,13S,16S)-10-(hydroxymethyl)-3,13-bis[(4-hydroxyphenyl)methyl]-2,5,9,12,15-pentaoxo-7-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecan-8-yl]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanamide
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)N1SCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C59H76N16O13S2/c1-31(2)49(56(86)68-40(9-5-19-64-59(61)62)51(81)69-41(50(60)80)24-35-26-63-30-66-35)73-53(83)43(23-34-25-65-39-8-4-3-7-38(34)39)71-55(85)47(28-89)75-58(88)45(27-76)72-52(82)42(21-32-11-15-36(77)16-12-32)70-54(84)46-10-6-20-74(46)57(87)44(67-48(79)29-90-75)22-33-13-17-37(78)18-14-33/h3-4,7-8,11-18,25-26,30-31,40-47,49,65,76-78,89H,5-6,9-10,19-24,27-29H2,1-2H3,(H2,60,80)(H,63,66)(H,67,79)(H,68,86)(H,69,81)(H,70,84)(H,71,85)(H,72,82)(H,73,83)(H4,61,62,64)/t40-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1
InChIKeyZYQWZVMIQOWFQY-HMPCVODFSA-N
XLogP-2.07
TPSA456.97 Ų
H-Bond Donors16
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.49
LogP ≤ 5-2.07
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1017

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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(3S,10S,13S,16S)-10-(hydroxymethyl)-3,13-bis[(4-hydroxyphenyl)methyl]-2,5,9,12,15-pentaoxo-7-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecan-8-yl]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(3S,10S,13S,16S)-10-(hydroxymethyl)-3,13-bis[(4-hydroxyphenyl)methyl]-2,5,9,12,15-pentaoxo-7-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecan-8-yl]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanamide (CID 126961670) is (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(3S,10S,13S,16S)-10-(hydroxymethyl)-3,13-bis[(4-hydroxyphenyl)methyl]-2,5,9,12,15-pentaoxo-7-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecan-8-yl]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(3S,10S,13S,16S)-10-(hydroxymethyl)-3,13-bis[(4-hydroxyphenyl)methyl]-2,5,9,12,15-pentaoxo-7-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecan-8-yl]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(3S,10S,13S,16S)-10-(hydroxymethyl)-3,13-bis[(4-hydroxyphenyl)methyl]-2,5,9,12,15-pentaoxo-7-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecan-8-yl]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanamide is CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)N1SCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(3S,10S,13S,16S)-10-(hydroxymethyl)-3,13-bis[(4-hydroxyphenyl)methyl]-2,5,9,12,15-pentaoxo-7-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecan-8-yl]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanamide?
The InChIKey is ZYQWZVMIQOWFQY-HMPCVODFSA-N. The full InChI is InChI=1S/C59H76N16O13S2/c1-31(2)49(56(86)68-40(9-5-19-64-59(61)62)51(81)69-41(50(60)80)24-35-26-63-30-66-35)73-53(83)43(23-34-25-65-39-8-4-3-7-38(34)39)71-55(85)47(28-89)75-58(88)45(27-76)72-52(82)42(21-32-11-15-36(77)16-12-32)70-54(84)46-10-6-20-74(46)57(87)44(67-48(79)29-90-75)22-33-13-17-37(78)18-14-33/h3-4,7-8,11-18,25-26,30-31,40-47,49,65,76-78,89H,5-6,9-10,19-24,27-29H2,1-2H3,(H2,60,80)(H,63,66)(H,67,79)(H,68,86)(H,69,81)(H,70,84)(H,71,85)(H,72,82)(H,73,83)(H4,61,62,64)/t40-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(3S,10S,13S,16S)-10-(hydroxymethyl)-3,13-bis[(4-hydroxyphenyl)methyl]-2,5,9,12,15-pentaoxo-7-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecan-8-yl]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanamide?
(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(3S,10S,13S,16S)-10-(hydroxymethyl)-3,13-bis[(4-hydroxyphenyl)methyl]-2,5,9,12,15-pentaoxo-7-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecan-8-yl]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanamide has a molecular weight of 1281.49 g/mol, XLogP of -2.07, 25 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(3S,10S,13S,16S)-10-(hydroxymethyl)-3,13-bis[(4-hydroxyphenyl)methyl]-2,5,9,12,15-pentaoxo-7-thia-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecan-8-yl]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanamide is sourced from PubChem (CID 126961670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).