(2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-25-amino-13-(2-amino-2-oxoethyl)-19-benzyl-16-[(1R)-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

C57H78N12O13S2 — CID 118734326

About (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-25-amino-13-(2-amino-2-oxoethyl)-19-benzyl-16-[(1R)-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-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-25-amino-13-(2-amino-2-oxoethyl)-19-benzyl-16-[(1R)-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 118734326) has the molecular formula C57H78N12O13S2 and a molecular weight of 1203.46 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-25-amino-13-(2-amino-2-oxoethyl)-19-benzyl-16-[(1R)-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-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-25-amino-13-(2-amino-2-oxoethyl)-19-benzyl-16-[(1R)-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: 118734326
• Molecular Formula: C57H78N12O13S2
• Molecular Weight: 1203.46 g/mol
• Exact Mass: 1202.53
• IUPAC Name: (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-25-amino-13-(2-amino-2-oxoethyl)-19-benzyl-16-[(1R)-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: COc1ccc(C[C@@H]2NC(=O)C(N)C3(CCCCC3)SSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
• InChI: InChI=1S/C57H78N12O13S2/c1-32(70)46-54(79)65-42(30-45(59)72)51(76)67-43(56(81)69-26-10-14-44(69)53(78)62-38(13-9-25-58)49(74)63-39(48(61)73)27-34-15-19-36(71)20-16-34)31-83-84-57(23-7-4-8-24-57)47(60)55(80)66-40(29-35-17-21-37(82-2)22-18-35)50(75)64-41(52(77)68-46)28-33-11-5-3-6-12-33/h3,5-6,11-12,15-22,32,38-44,46-47,70-71H,4,7-10,13-14,23-31,58,60H2,1-2H3,(H2,59,72)(H2,61,73)(H,62,78)(H,63,74)(H,64,75)(H,65,79)(H,66,80)(H,67,76)(H,68,77)/t32-,38+,39+,40+,41+,42+,43+,44+,46+,47?/m1/s1
• InChIKey: CVQYJHSCVXQXNX-MUYFKQMKSA-N
• XLogP: -1.28
• TPSA: 411.92 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.46
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

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-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-25-amino-13-(2-amino-2-oxoethyl)-19-benzyl-16-[(1R)-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-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-25-amino-13-(2-amino-2-oxoethyl)-19-benzyl-16-[(1R)-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 118734326) is (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-25-amino-13-(2-amino-2-oxoethyl)-19-benzyl-16-[(1R)-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-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-25-amino-13-(2-amino-2-oxoethyl)-19-benzyl-16-[(1R)-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-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-25-amino-13-(2-amino-2-oxoethyl)-19-benzyl-16-[(1R)-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 COc1ccc(C[C@@H]2NC(=O)C(N)C3(CCCCC3)SSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1.

What is the InChIKey of (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-25-amino-13-(2-amino-2-oxoethyl)-19-benzyl-16-[(1R)-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 CVQYJHSCVXQXNX-MUYFKQMKSA-N. The full InChI is InChI=1S/C57H78N12O13S2/c1-32(70)46-54(79)65-42(30-45(59)72)51(76)67-43(56(81)69-26-10-14-44(69)53(78)62-38(13-9-25-58)49(74)63-39(48(61)73)27-34-15-19-36(71)20-16-34)31-83-84-57(23-7-4-8-24-57)47(60)55(80)66-40(29-35-17-21-37(82-2)22-18-35)50(75)64-41(52(77)68-46)28-33-11-5-3-6-12-33/h3,5-6,11-12,15-22,32,38-44,46-47,70-71H,4,7-10,13-14,23-31,58,60H2,1-2H3,(H2,59,72)(H2,61,73)(H,62,78)(H,63,74)(H,64,75)(H,65,79)(H,66,80)(H,67,76)(H,68,77)/t32-,38+,39+,40+,41+,42+,43+,44+,46+,47?/m1/s1.

What are the key properties of (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-25-amino-13-(2-amino-2-oxoethyl)-19-benzyl-16-[(1R)-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-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-25-amino-13-(2-amino-2-oxoethyl)-19-benzyl-16-[(1R)-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 1203.46 g/mol, XLogP of -1.28, 19 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-25-amino-13-(2-amino-2-oxoethyl)-19-benzyl-16-[(1R)-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 118734326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).