(2S)-2-[[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-(4-aminobutyl)-3,23-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-26-methyl-2,5,8,11,14,22,25,28-octaoxo-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

C65H104N18O19S2 — CID 57407401

About (2S)-2-[[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-(4-aminobutyl)-3,23-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-26-methyl-2,5,8,11,14,22,25,28-octaoxo-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-(4-aminobutyl)-3,23-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-26-methyl-2,5,8,11,14,22,25,28-octaoxo-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (PubChem CID 57407401) has the molecular formula C65H104N18O19S2 and a molecular weight of 1505.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-(4-aminobutyl)-3,23-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-26-methyl-2,5,8,11,14,22,25,28-octaoxo-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-(4-aminobutyl)-3,23-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-26-methyl-2,5,8,11,14,22,25,28-octaoxo-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• PubChem CID: 57407401
• Molecular Formula: C65H104N18O19S2
• Molecular Weight: 1505.79 g/mol
• Exact Mass: 1504.72
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-(4-aminobutyl)-3,23-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-26-methyl-2,5,8,11,14,22,25,28-octaoxo-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)O)NC1=O
• InChI: InChI=1S/C65H104N18O19S2/c1-7-33(3)49-60(97)78-43(56(93)74-40(27-37-17-10-9-11-18-37)62(99)82-25-15-22-46(82)59(96)75-41(64(101)102)28-48(87)88)31-103-104-32-44(77-53(90)38(72-47(86)29-67)20-14-24-70-65(68)69)57(94)81-51(36(6)85)61(98)73-39(19-12-13-23-66)54(91)76-42(30-84)55(92)80-50(34(4)8-2)63(100)83-26-16-21-45(83)58(95)71-35(5)52(89)79-49/h9-11,17-18,33-36,38-46,49-51,84-85H,7-8,12-16,19-32,66-67H2,1-6H3,(H,71,95)(H,72,86)(H,73,98)(H,74,93)(H,75,96)(H,76,91)(H,77,90)(H,78,97)(H,79,89)(H,80,92)(H,81,94)(H,87,88)(H,101,102)(H4,68,69,70)/t33-,34-,35-,36+,38-,39-,40-,41-,42-,43-,44-,45-,46-,49-,50-,51-/m0/s1
• InChIKey: XOGOTGCMJVCBDV-KDXKMVEZSA-N
• XLogP: -5.88
• TPSA: 592.22 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1505.79
LogP ≤ 5	-5.88
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-(4-aminobutyl)-3,23-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-26-methyl-2,5,8,11,14,22,25,28-octaoxo-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-(4-aminobutyl)-3,23-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-26-methyl-2,5,8,11,14,22,25,28-octaoxo-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (CID 57407401) is (2S)-2-[[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-(4-aminobutyl)-3,23-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-26-methyl-2,5,8,11,14,22,25,28-octaoxo-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-(4-aminobutyl)-3,23-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-26-methyl-2,5,8,11,14,22,25,28-octaoxo-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-(4-aminobutyl)-3,23-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-26-methyl-2,5,8,11,14,22,25,28-octaoxo-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)O)NC1=O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-(4-aminobutyl)-3,23-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-26-methyl-2,5,8,11,14,22,25,28-octaoxo-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The InChIKey is XOGOTGCMJVCBDV-KDXKMVEZSA-N. The full InChI is InChI=1S/C65H104N18O19S2/c1-7-33(3)49-60(97)78-43(56(93)74-40(27-37-17-10-9-11-18-37)62(99)82-25-15-22-46(82)59(96)75-41(64(101)102)28-48(87)88)31-103-104-32-44(77-53(90)38(72-47(86)29-67)20-14-24-70-65(68)69)57(94)81-51(36(6)85)61(98)73-39(19-12-13-23-66)54(91)76-42(30-84)55(92)80-50(34(4)8-2)63(100)83-26-16-21-45(83)58(95)71-35(5)52(89)79-49/h9-11,17-18,33-36,38-46,49-51,84-85H,7-8,12-16,19-32,66-67H2,1-6H3,(H,71,95)(H,72,86)(H,73,98)(H,74,93)(H,75,96)(H,76,91)(H,77,90)(H,78,97)(H,79,89)(H,80,92)(H,81,94)(H,87,88)(H,101,102)(H4,68,69,70)/t33-,34-,35-,36+,38-,39-,40-,41-,42-,43-,44-,45-,46-,49-,50-,51-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-(4-aminobutyl)-3,23-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-26-methyl-2,5,8,11,14,22,25,28-octaoxo-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

(2S)-2-[[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-(4-aminobutyl)-3,23-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-26-methyl-2,5,8,11,14,22,25,28-octaoxo-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid has a molecular weight of 1505.79 g/mol, XLogP of -5.88, 28 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-(4-aminobutyl)-3,23-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-26-methyl-2,5,8,11,14,22,25,28-octaoxo-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 57407401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).