(2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1S)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide

C51H81N11O12S2 — CID 56671659

About (2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1S)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1S)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 56671659) has the molecular formula C51H81N11O12S2 and a molecular weight of 1104.41 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1S)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1S)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 56671659
• Molecular Formula: C51H81N11O12S2
• Molecular Weight: 1104.41 g/mol
• Exact Mass: 1103.55
• IUPAC Name: (2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1S)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(C)C)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@H](C)O)NC1=O
• InChI: InChI=1S/C51H81N11O12S2/c1-7-29(4)41-48(71)61-42(30(5)63)49(72)58-36(25-39(53)64)45(68)59-37(50(73)62-22-12-14-38(62)47(70)56-33(13-11-21-52)44(67)57-34(43(54)66)23-28(2)3)27-75-76-51(19-9-8-10-20-51)26-40(65)55-35(46(69)60-41)24-31-15-17-32(74-6)18-16-31/h15-18,28-30,33-38,41-42,63H,7-14,19-27,52H2,1-6H3,(H2,53,64)(H2,54,66)(H,55,65)(H,56,70)(H,57,67)(H,58,72)(H,59,68)(H,60,69)(H,61,71)/t29-,30-,33-,34+,35+,36+,37+,38-,41+,42-/m0/s1
• InChIKey: NYEUZSRCJYINAH-HFZXTLSWSA-N
• XLogP: -0.32
• TPSA: 365.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.41
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1S)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1S)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide (CID 56671659) is (2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1S)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1S)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1S)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(C)C)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@H](C)O)NC1=O.

What is the InChIKey of (2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1S)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is NYEUZSRCJYINAH-HFZXTLSWSA-N. The full InChI is InChI=1S/C51H81N11O12S2/c1-7-29(4)41-48(71)61-42(30(5)63)49(72)58-36(25-39(53)64)45(68)59-37(50(73)62-22-12-14-38(62)47(70)56-33(13-11-21-52)44(67)57-34(43(54)66)23-28(2)3)27-75-76-51(19-9-8-10-20-51)26-40(65)55-35(46(69)60-41)24-31-15-17-32(74-6)18-16-31/h15-18,28-30,33-38,41-42,63H,7-14,19-27,52H2,1-6H3,(H2,53,64)(H2,54,66)(H,55,65)(H,56,70)(H,57,67)(H,58,72)(H,59,68)(H,60,69)(H,61,71)/t29-,30-,33-,34+,35+,36+,37+,38-,41+,42-/m0/s1.

What are the key properties of (2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1S)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1S)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1104.41 g/mol, XLogP of -0.32, 19 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1S)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56671659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).