(2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-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-carbonyl]amino]pentanoic acid

C45H69N9O12S2 — CID 10463677

IUPAC(2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-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-carbonyl]amino]pentanoic acid
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)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C45H69N9O12S2/c1-5-25(2)36-41(61)53-37(26(3)55)42(62)50-31(22-34(47)56)38(58)51-32(43(63)54-20-10-12-33(54)40(60)49-29(44(64)65)11-9-19-46)24-67-68-45(17-7-6-8-18-45)23-35(57)48-30(39(59)52-36)21-27-13-15-28(66-4)16-14-27/h13-16,25-26,29-33,36-37,55H,5-12,17-24,46H2,1-4H3,(H2,47,56)(H,48,57)(H,49,60)(H,50,62)(H,51,58)(H,52,59)(H,53,61)(H,64,65)/t25-,26+,29-,30-,31-,32-,33-,36-,37-/m0/s1
InChIKeyHAEPTDJWQAMIKL-COYKKQFMSA-N
MW992.23 g/mol
LogP-0.25
Rot. Bonds15

About (2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-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-carbonyl]amino]pentanoic acid

(2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-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-carbonyl]amino]pentanoic acid (PubChem CID 10463677) has the molecular formula C45H69N9O12S2 and a molecular weight of 992.23 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-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-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-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-carbonyl]amino]pentanoic acid
PubChem CID10463677
Molecular FormulaC45H69N9O12S2
Molecular Weight992.23 g/mol
Exact Mass991.45
IUPAC Name(2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-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-carbonyl]amino]pentanoic acid
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)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C45H69N9O12S2/c1-5-25(2)36-41(61)53-37(26(3)55)42(62)50-31(22-34(47)56)38(58)51-32(43(63)54-20-10-12-33(54)40(60)49-29(44(64)65)11-9-19-46)24-67-68-45(17-7-6-8-18-45)23-35(57)48-30(39(59)52-36)21-27-13-15-28(66-4)16-14-27/h13-16,25-26,29-33,36-37,55H,5-12,17-24,46H2,1-4H3,(H2,47,56)(H,48,57)(H,49,60)(H,50,62)(H,51,58)(H,52,59)(H,53,61)(H,64,65)/t25-,26+,29-,30-,31-,32-,33-,36-,37-/m0/s1
InChIKeyHAEPTDJWQAMIKL-COYKKQFMSA-N
XLogP-0.25
TPSA330.78 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-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-carbonyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-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-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-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-carbonyl]amino]pentanoic acid (CID 10463677) is (2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-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-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-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-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-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-carbonyl]amino]pentanoic acid 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)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of (2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-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-carbonyl]amino]pentanoic acid?
The InChIKey is HAEPTDJWQAMIKL-COYKKQFMSA-N. The full InChI is InChI=1S/C45H69N9O12S2/c1-5-25(2)36-41(61)53-37(26(3)55)42(62)50-31(22-34(47)56)38(58)51-32(43(63)54-20-10-12-33(54)40(60)49-29(44(64)65)11-9-19-46)24-67-68-45(17-7-6-8-18-45)23-35(57)48-30(39(59)52-36)21-27-13-15-28(66-4)16-14-27/h13-16,25-26,29-33,36-37,55H,5-12,17-24,46H2,1-4H3,(H2,47,56)(H,48,57)(H,49,60)(H,50,62)(H,51,58)(H,52,59)(H,53,61)(H,64,65)/t25-,26+,29-,30-,31-,32-,33-,36-,37-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-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-carbonyl]amino]pentanoic acid?
(2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-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-carbonyl]amino]pentanoic acid has a molecular weight of 992.23 g/mol, XLogP of -0.25, 15 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-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-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 10463677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).