(2S)-2-[[(2S)-1-[(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-oxobutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C70H101N17O24S3 — CID 71454705

About (2S)-2-[[(2S)-1-[(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-oxobutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[(2S)-1-[(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-oxobutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 71454705) has the molecular formula C70H101N17O24S3 and a molecular weight of 1660.87 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(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-oxobutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(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-oxobutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 71454705
• Molecular Formula: C70H101N17O24S3
• Molecular Weight: 1660.87 g/mol
• Exact Mass: 1659.64
• IUPAC Name: (2S)-2-[[(2S)-1-[(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-oxobutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic 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)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)NC1=O
• InChI: InChI=1S/C70H101N17O24S3/c1-32(2)54(65(105)81-46(29-52(74)94)69(109)86-23-6-8-48(86)63(103)77-42(70(110)111)19-21-53(95)96)83-62(102)47-31-114-113-30-39(71)57(97)78-43(26-35-10-14-37(90)15-11-35)61(101)80-45(28-51(73)93)68(108)87-24-7-9-49(87)64(104)84-56(34(4)89)67(107)85-55(33(3)88)66(106)79-44(27-36-12-16-38(91)17-13-36)60(100)75-40(18-20-50(72)92)58(98)76-41(22-25-112-5)59(99)82-47/h10-17,32-34,39-49,54-56,88-91H,6-9,18-31,71H2,1-5H3,(H2,72,92)(H2,73,93)(H2,74,94)(H,75,100)(H,76,98)(H,77,103)(H,78,97)(H,79,106)(H,80,101)(H,81,105)(H,82,99)(H,83,102)(H,84,104)(H,85,107)(H,95,96)(H,110,111)/t33-,34-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,54+,55+,56+/m1/s1
• InChIKey: DGKNWHQCHOIRGB-QATMUCSFSA-N
• XLogP: -6.94
• TPSA: 671.53 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1660.87
LogP ≤ 5	-6.94
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(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-oxobutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(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-oxobutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 71454705) is (2S)-2-[[(2S)-1-[(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-oxobutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(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-oxobutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(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-oxobutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic 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)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)NC1=O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(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-oxobutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The InChIKey is DGKNWHQCHOIRGB-QATMUCSFSA-N. The full InChI is InChI=1S/C70H101N17O24S3/c1-32(2)54(65(105)81-46(29-52(74)94)69(109)86-23-6-8-48(86)63(103)77-42(70(110)111)19-21-53(95)96)83-62(102)47-31-114-113-30-39(71)57(97)78-43(26-35-10-14-37(90)15-11-35)61(101)80-45(28-51(73)93)68(108)87-24-7-9-49(87)64(104)84-56(34(4)89)67(107)85-55(33(3)88)66(106)79-44(27-36-12-16-38(91)17-13-36)60(100)75-40(18-20-50(72)92)58(98)76-41(22-25-112-5)59(99)82-47/h10-17,32-34,39-49,54-56,88-91H,6-9,18-31,71H2,1-5H3,(H2,72,92)(H2,73,93)(H2,74,94)(H,75,100)(H,76,98)(H,77,103)(H,78,97)(H,79,106)(H,80,101)(H,81,105)(H,82,99)(H,83,102)(H,84,104)(H,85,107)(H,95,96)(H,110,111)/t33-,34-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,54+,55+,56+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(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-oxobutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-1-[(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-oxobutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 1660.87 g/mol, XLogP of -6.94, 28 rotatable bonds, 21 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(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-oxobutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 71454705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).