(2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-1-oxopropan-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

C48H75N11O12S2 — CID 56664764

IUPAC(2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-1-oxopropan-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
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)N[C@H](C)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@H](C)O)NC1=O
InChIInChI=1S/C48H75N11O12S2/c1-6-26(2)38-45(68)58-39(28(4)60)46(69)55-33(23-36(50)61)42(65)56-34(47(70)59-21-11-13-35(59)44(67)54-31(12-10-20-49)41(64)52-27(3)40(51)63)25-72-73-48(18-8-7-9-19-48)24-37(62)53-32(43(66)57-38)22-29-14-16-30(71-5)17-15-29/h14-17,26-28,31-35,38-39,60H,6-13,18-25,49H2,1-5H3,(H2,50,61)(H2,51,63)(H,52,64)(H,53,62)(H,54,67)(H,55,69)(H,56,65)(H,57,66)(H,58,68)/t26-,27+,28-,31-,32+,33+,34+,35-,38+,39-/m0/s1
InChIKeyVARCKKXBSLRRBT-AORROKAOSA-N
MW1062.33 g/mol
LogP-1.34
Rot. Bonds17

About (2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-1-oxopropan-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-1-oxopropan-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 56664764) has the molecular formula C48H75N11O12S2 and a molecular weight of 1062.33 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-1-oxopropan-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-1-oxopropan-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 CID56664764
Molecular FormulaC48H75N11O12S2
Molecular Weight1062.33 g/mol
Exact Mass1061.50
IUPAC Name(2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-1-oxopropan-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
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)N[C@H](C)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@H](C)O)NC1=O
InChIInChI=1S/C48H75N11O12S2/c1-6-26(2)38-45(68)58-39(28(4)60)46(69)55-33(23-36(50)61)42(65)56-34(47(70)59-21-11-13-35(59)44(67)54-31(12-10-20-49)41(64)52-27(3)40(51)63)25-72-73-48(18-8-7-9-19-48)24-37(62)53-32(43(66)57-38)22-29-14-16-30(71-5)17-15-29/h14-17,26-28,31-35,38-39,60H,6-13,18-25,49H2,1-5H3,(H2,50,61)(H2,51,63)(H,52,64)(H,53,62)(H,54,67)(H,55,69)(H,56,65)(H,57,66)(H,58,68)/t26-,27+,28-,31-,32+,33+,34+,35-,38+,39-/m0/s1
InChIKeyVARCKKXBSLRRBT-AORROKAOSA-N
XLogP-1.34
TPSA365.67 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.33
LogP ≤ 5-1.34
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-[[(2R)-1-amino-1-oxopropan-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-1-oxopropan-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-1-oxopropan-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 56664764) is (2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-1-oxopropan-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-1-oxopropan-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-1-oxopropan-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](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-1-oxopropan-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 VARCKKXBSLRRBT-AORROKAOSA-N. The full InChI is InChI=1S/C48H75N11O12S2/c1-6-26(2)38-45(68)58-39(28(4)60)46(69)55-33(23-36(50)61)42(65)56-34(47(70)59-21-11-13-35(59)44(67)54-31(12-10-20-49)41(64)52-27(3)40(51)63)25-72-73-48(18-8-7-9-19-48)24-37(62)53-32(43(66)57-38)22-29-14-16-30(71-5)17-15-29/h14-17,26-28,31-35,38-39,60H,6-13,18-25,49H2,1-5H3,(H2,50,61)(H2,51,63)(H,52,64)(H,53,62)(H,54,67)(H,55,69)(H,56,65)(H,57,66)(H,58,68)/t26-,27+,28-,31-,32+,33+,34+,35-,38+,39-/m0/s1.
What are the key properties of (2S)-N-[(2S)-5-amino-1-[[(2R)-1-amino-1-oxopropan-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-1-oxopropan-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 1062.33 g/mol, XLogP of -1.34, 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-[[(2R)-1-amino-1-oxopropan-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 56664764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).