(2R)-N-[(2S)-5-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide

C52H75N11O13S2 — CID 56678446

IUPAC(2R)-N-[(2S)-5-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-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@@](C)(c2ccc(O)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(N)=O)c2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C52H75N11O13S2/c1-5-28(2)40-47(73)59-41(29(3)64)48(74)57-35(25-38(54)67)45(71)58-36(27-77-78-52(21-7-6-8-22-52)26-39(68)62-51(4,50(76)61-40)31-15-19-33(66)20-16-31)49(75)63-24-10-12-37(63)46(72)56-34(11-9-23-53)44(70)60-42(43(55)69)30-13-17-32(65)18-14-30/h13-20,28-29,34-37,40-42,64-66H,5-12,21-27,53H2,1-4H3,(H2,54,67)(H2,55,69)(H,56,72)(H,57,74)(H,58,71)(H,59,73)(H,60,70)(H,61,76)(H,62,68)/t28-,29-,34+,35-,36-,37-,40-,41-,42+,51-/m1/s1
InChIKeyMRGPBAZYRUEDDT-PTPRNMFZSA-N
MW1126.37 g/mol
LogP-0.28
Rot. Bonds16

About (2R)-N-[(2S)-5-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide

(2R)-N-[(2S)-5-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-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 56678446) has the molecular formula C52H75N11O13S2 and a molecular weight of 1126.37 g/mol. Its IUPAC name is (2R)-N-[(2S)-5-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-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(2R)-N-[(2S)-5-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-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 CID56678446
Molecular FormulaC52H75N11O13S2
Molecular Weight1126.37 g/mol
Exact Mass1125.50
IUPAC Name(2R)-N-[(2S)-5-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-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@@](C)(c2ccc(O)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(N)=O)c2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C52H75N11O13S2/c1-5-28(2)40-47(73)59-41(29(3)64)48(74)57-35(25-38(54)67)45(71)58-36(27-77-78-52(21-7-6-8-22-52)26-39(68)62-51(4,50(76)61-40)31-15-19-33(66)20-16-31)49(75)63-24-10-12-37(63)46(72)56-34(11-9-23-53)44(70)60-42(43(55)69)30-13-17-32(65)18-14-30/h13-20,28-29,34-37,40-42,64-66H,5-12,21-27,53H2,1-4H3,(H2,54,67)(H2,55,69)(H,56,72)(H,57,74)(H,58,71)(H,59,73)(H,60,70)(H,61,76)(H,62,68)/t28-,29-,34+,35-,36-,37-,40-,41-,42+,51-/m1/s1
InChIKeyMRGPBAZYRUEDDT-PTPRNMFZSA-N
XLogP-0.28
TPSA396.90 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.37
LogP ≤ 5-0.28
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2S)-5-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-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 (2R)-N-[(2S)-5-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-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 (2R)-N-[(2S)-5-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-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 56678446) is (2R)-N-[(2S)-5-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-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 (2R)-N-[(2S)-5-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-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 (2R)-N-[(2S)-5-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-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@@](C)(c2ccc(O)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(N)=O)c2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O.
What is the InChIKey of (2R)-N-[(2S)-5-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-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 MRGPBAZYRUEDDT-PTPRNMFZSA-N. The full InChI is InChI=1S/C52H75N11O13S2/c1-5-28(2)40-47(73)59-41(29(3)64)48(74)57-35(25-38(54)67)45(71)58-36(27-77-78-52(21-7-6-8-22-52)26-39(68)62-51(4,50(76)61-40)31-15-19-33(66)20-16-31)49(75)63-24-10-12-37(63)46(72)56-34(11-9-23-53)44(70)60-42(43(55)69)30-13-17-32(65)18-14-30/h13-20,28-29,34-37,40-42,64-66H,5-12,21-27,53H2,1-4H3,(H2,54,67)(H2,55,69)(H,56,72)(H,57,74)(H,58,71)(H,59,73)(H,60,70)(H,61,76)(H,62,68)/t28-,29-,34+,35-,36-,37-,40-,41-,42+,51-/m1/s1.
What are the key properties of (2R)-N-[(2S)-5-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide?
(2R)-N-[(2S)-5-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-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 1126.37 g/mol, XLogP of -0.28, 16 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-5-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-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 56678446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).