(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)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

C47H73N11O12S2 — CID 56678394

IUPAC(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)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
SMILESCC[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)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@H](C)O)NC1=O
InChIInChI=1S/C47H73N11O12S2/c1-5-26(2)38-44(67)57-39(27(3)59)45(68)54-32(22-35(49)60)41(64)55-33(46(69)58-20-10-12-34(58)43(66)53-30(11-9-19-48)40(63)51-24-36(50)61)25-71-72-47(17-7-6-8-18-47)23-37(62)52-31(42(65)56-38)21-28-13-15-29(70-4)16-14-28/h13-16,26-27,30-34,38-39,59H,5-12,17-25,48H2,1-4H3,(H2,49,60)(H2,50,61)(H,51,63)(H,52,62)(H,53,66)(H,54,68)(H,55,64)(H,56,65)(H,57,67)/t26-,27-,30-,31+,32+,33+,34-,38+,39-/m0/s1
InChIKeyOJPRJIBDAQUKHQ-KOZXMENCSA-N
MW1048.30 g/mol
LogP-1.73
Rot. Bonds17

About (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)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-[(2-amino-2-oxoethyl)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 56678394) has the molecular formula C47H73N11O12S2 and a molecular weight of 1048.30 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)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-[(2-amino-2-oxoethyl)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 CID56678394
Molecular FormulaC47H73N11O12S2
Molecular Weight1048.30 g/mol
Exact Mass1047.49
IUPAC Name(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)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
SMILESCC[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)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@H](C)O)NC1=O
InChIInChI=1S/C47H73N11O12S2/c1-5-26(2)38-44(67)57-39(27(3)59)45(68)54-32(22-35(49)60)41(64)55-33(46(69)58-20-10-12-34(58)43(66)53-30(11-9-19-48)40(63)51-24-36(50)61)25-71-72-47(17-7-6-8-18-47)23-37(62)52-31(42(65)56-38)21-28-13-15-29(70-4)16-14-28/h13-16,26-27,30-34,38-39,59H,5-12,17-25,48H2,1-4H3,(H2,49,60)(H2,50,61)(H,51,63)(H,52,62)(H,53,66)(H,54,68)(H,55,64)(H,56,65)(H,57,67)/t26-,27-,30-,31+,32+,33+,34-,38+,39-/m0/s1
InChIKeyOJPRJIBDAQUKHQ-KOZXMENCSA-N
XLogP-1.73
TPSA365.67 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.30
LogP ≤ 5-1.73
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)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-[(2-amino-2-oxoethyl)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 56678394) is (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)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-[(2-amino-2-oxoethyl)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-[(2-amino-2-oxoethyl)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)NCC(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-[(2-amino-2-oxoethyl)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 OJPRJIBDAQUKHQ-KOZXMENCSA-N. The full InChI is InChI=1S/C47H73N11O12S2/c1-5-26(2)38-44(67)57-39(27(3)59)45(68)54-32(22-35(49)60)41(64)55-33(46(69)58-20-10-12-34(58)43(66)53-30(11-9-19-48)40(63)51-24-36(50)61)25-71-72-47(17-7-6-8-18-47)23-37(62)52-31(42(65)56-38)21-28-13-15-29(70-4)16-14-28/h13-16,26-27,30-34,38-39,59H,5-12,17-25,48H2,1-4H3,(H2,49,60)(H2,50,61)(H,51,63)(H,52,62)(H,53,66)(H,54,68)(H,55,64)(H,56,65)(H,57,67)/t26-,27-,30-,31+,32+,33+,34-,38+,39-/m0/s1.
What are the key properties of (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)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-[(2-amino-2-oxoethyl)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 1048.30 g/mol, XLogP of -1.73, 17 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-[(2-amino-2-oxoethyl)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 56678394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).