(2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

C60H87N15O20S3 — CID 71458303

About (2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 71458303) has the molecular formula C60H87N15O20S3 and a molecular weight of 1434.64 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 71458303
• Molecular Formula: C60H87N15O20S3
• Molecular Weight: 1434.64 g/mol
• Exact Mass: 1433.54
• IUPAC Name: (2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
• SMILES: CSCC[C@@H]1NC(=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)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C)NC1=O
• InChI: InChI=1S/C60H87N15O20S3/c1-27(2)46(56(90)70-40(60(94)95)24-45(64)82)72-54(88)41-26-98-97-25-34(61)49(83)67-37(21-30-8-12-32(78)13-9-30)53(87)69-39(23-44(63)81)59(93)75-19-6-7-42(75)55(89)73-48(29(4)77)58(92)74-47(28(3)76)57(91)68-38(22-31-10-14-33(79)15-11-31)52(86)65-35(16-17-43(62)80)50(84)66-36(18-20-96-5)51(85)71-41/h8-15,27-29,34-42,46-48,76-79H,6-7,16-26,61H2,1-5H3,(H2,62,80)(H2,63,81)(H2,64,82)(H,65,86)(H,66,84)(H,67,83)(H,68,91)(H,69,87)(H,70,90)(H,71,85)(H,72,88)(H,73,89)(H,74,92)(H,94,95)/t28-,29-,34+,35+,36+,37+,38+,39+,40+,41+,42+,46+,47+,48+/m1/s1
• InChIKey: IRHWAODXCNHVKD-GFEPEZNSSA-N
• XLogP: -6.28
• TPSA: 584.82 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.64
LogP ≤ 5	-6.28
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (CID 71458303) is (2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid is CSCC[C@@H]1NC(=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)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C)NC1=O.

What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is IRHWAODXCNHVKD-GFEPEZNSSA-N. The full InChI is InChI=1S/C60H87N15O20S3/c1-27(2)46(56(90)70-40(60(94)95)24-45(64)82)72-54(88)41-26-98-97-25-34(61)49(83)67-37(21-30-8-12-32(78)13-9-30)53(87)69-39(23-44(63)81)59(93)75-19-6-7-42(75)55(89)73-48(29(4)77)58(92)74-47(28(3)76)57(91)68-38(22-31-10-14-33(79)15-11-31)52(86)65-35(16-17-43(62)80)50(84)66-36(18-20-96-5)51(85)71-41/h8-15,27-29,34-42,46-48,76-79H,6-7,16-26,61H2,1-5H3,(H2,62,80)(H2,63,81)(H2,64,82)(H,65,86)(H,66,84)(H,67,83)(H,68,91)(H,69,87)(H,70,90)(H,71,85)(H,72,88)(H,73,89)(H,74,92)(H,94,95)/t28-,29-,34+,35+,36+,37+,38+,39+,40+,41+,42+,46+,47+,48+/m1/s1.

What are the key properties of (2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?

(2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1434.64 g/mol, XLogP of -6.28, 22 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-amino-3-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-26,29-bis[(1R)-1-hydroxyethyl]-6,23-bis[(4-hydroxyphenyl)methyl]-17-(2-methylsulfanylethyl)-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-14-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71458303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).