(2S)-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]-N-[(2S)-1,5-diamino-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C45H70N10O11S2 — CID 56664774

About (2S)-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]-N-[(2S)-1,5-diamino-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-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]-N-[(2S)-1,5-diamino-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 56664774) has the molecular formula C45H70N10O11S2 and a molecular weight of 991.25 g/mol. Its IUPAC name is (2S)-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]-N-[(2S)-1,5-diamino-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-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]-N-[(2S)-1,5-diamino-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 56664774
• Molecular Formula: C45H70N10O11S2
• Molecular Weight: 991.25 g/mol
• Exact Mass: 990.47
• IUPAC Name: (2S)-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]-N-[(2S)-1,5-diamino-1-oxopentan-2-yl]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(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@H](C)O)NC1=O
• InChI: InChI=1S/C45H70N10O11S2/c1-5-25(2)36-42(63)54-37(26(3)56)43(64)51-31(22-34(47)57)39(60)52-32(44(65)55-20-10-12-33(55)41(62)50-29(38(48)59)11-9-19-46)24-67-68-45(17-7-6-8-18-45)23-35(58)49-30(40(61)53-36)21-27-13-15-28(66-4)16-14-27/h13-16,25-26,29-33,36-37,56H,5-12,17-24,46H2,1-4H3,(H2,47,57)(H2,48,59)(H,49,58)(H,50,62)(H,51,64)(H,52,60)(H,53,61)(H,54,63)/t25-,26-,29-,30+,31+,32+,33-,36+,37-/m0/s1
• InChIKey: UHIYZHGEWBYWJF-AXUKPNJMSA-N
• XLogP: -0.85
• TPSA: 336.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.25
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-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]-N-[(2S)-1,5-diamino-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-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]-N-[(2S)-1,5-diamino-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 56664774) is (2S)-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]-N-[(2S)-1,5-diamino-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-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]-N-[(2S)-1,5-diamino-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-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]-N-[(2S)-1,5-diamino-1-oxopentan-2-yl]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(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)-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]-N-[(2S)-1,5-diamino-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is UHIYZHGEWBYWJF-AXUKPNJMSA-N. The full InChI is InChI=1S/C45H70N10O11S2/c1-5-25(2)36-42(63)54-37(26(3)56)43(64)51-31(22-34(47)57)39(60)52-32(44(65)55-20-10-12-33(55)41(62)50-29(38(48)59)11-9-19-46)24-67-68-45(17-7-6-8-18-45)23-35(58)49-30(40(61)53-36)21-27-13-15-28(66-4)16-14-27/h13-16,25-26,29-33,36-37,56H,5-12,17-24,46H2,1-4H3,(H2,47,57)(H2,48,59)(H,49,58)(H,50,62)(H,51,64)(H,52,60)(H,53,61)(H,54,63)/t25-,26-,29-,30+,31+,32+,33-,36+,37-/m0/s1.

What are the key properties of (2S)-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]-N-[(2S)-1,5-diamino-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-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]-N-[(2S)-1,5-diamino-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 991.25 g/mol, XLogP of -0.85, 15 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]-N-[(2S)-1,5-diamino-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56664774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).