(2S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20,23-bis[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]butanedioic acid

C47H70N12O18S2 — CID 71452946

About (2S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20,23-bis[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]butanedioic acid

(2S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20,23-bis[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]butanedioic acid (PubChem CID 71452946) has the molecular formula C47H70N12O18S2 and a molecular weight of 1155.28 g/mol. Its IUPAC name is (2S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20,23-bis[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20,23-bis[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]butanedioic acid
• PubChem CID: 71452946
• Molecular Formula: C47H70N12O18S2
• Molecular Weight: 1155.28 g/mol
• Exact Mass: 1154.44
• IUPAC Name: (2S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20,23-bis[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]butanedioic acid
• SMILES: CC(C)C[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C47H70N12O18S2/c1-20(2)14-25(48)38(67)55-30-18-78-79-19-31(42(71)54-29(47(76)77)17-35(65)66)56-39(68)26(11-12-33(49)63)51-40(69)27(15-23-7-9-24(62)10-8-23)52-44(73)36(21(3)60)58-45(74)37(22(4)61)57-43(72)32-6-5-13-59(32)46(75)28(16-34(50)64)53-41(30)70/h7-10,20-22,25-32,36-37,60-62H,5-6,11-19,48H2,1-4H3,(H2,49,63)(H2,50,64)(H,51,69)(H,52,73)(H,53,70)(H,54,71)(H,55,67)(H,56,68)(H,57,72)(H,58,74)(H,65,66)(H,76,77)/t21-,22-,25+,26+,27+,28+,29+,30+,31+,32+,36+,37+/m1/s1
• InChIKey: GXDMVIQLMWTPGM-WXLBTNJLSA-N
• XLogP: -5.97
• TPSA: 500.60 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.28
LogP ≤ 5	-5.97
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20,23-bis[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20,23-bis[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]butanedioic acid (CID 71452946) is (2S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20,23-bis[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20,23-bis[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20,23-bis[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]butanedioic acid is CC(C)C[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of (2S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20,23-bis[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]butanedioic acid?

The InChIKey is GXDMVIQLMWTPGM-WXLBTNJLSA-N. The full InChI is InChI=1S/C47H70N12O18S2/c1-20(2)14-25(48)38(67)55-30-18-78-79-19-31(42(71)54-29(47(76)77)17-35(65)66)56-39(68)26(11-12-33(49)63)51-40(69)27(15-23-7-9-24(62)10-8-23)52-44(73)36(21(3)60)58-45(74)37(22(4)61)57-43(72)32-6-5-13-59(32)46(75)28(16-34(50)64)53-41(30)70/h7-10,20-22,25-32,36-37,60-62H,5-6,11-19,48H2,1-4H3,(H2,49,63)(H2,50,64)(H,51,69)(H,52,73)(H,53,70)(H,54,71)(H,55,67)(H,56,68)(H,57,72)(H,58,74)(H,65,66)(H,76,77)/t21-,22-,25+,26+,27+,28+,29+,30+,31+,32+,36+,37+/m1/s1.

What are the key properties of (2S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20,23-bis[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]butanedioic acid?

(2S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20,23-bis[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]butanedioic acid has a molecular weight of 1155.28 g/mol, XLogP of -5.97, 18 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-20,23-bis[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 71452946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).