(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-3-phenylmethoxybutanamide

C57H70N6O9S — CID 56666513

IUPAC(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-3-phenylmethoxybutanamide
SMILESCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)Cc1ccccc1)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C57H70N6O9S/c1-37-38(2)53(39(3)47-30-31-57(6,7)72-52(37)47)73(68,69)63-56(58)59-32-18-17-25-48(50(65)34-42-19-11-8-12-20-42)61-55(67)51(40(4)70-35-44-21-13-9-14-22-44)62-54(66)49(60-41(5)64)33-43-26-28-46(29-27-43)71-36-45-23-15-10-16-24-45/h8-16,19-24,26-29,40,48-49,51H,17-18,25,30-36H2,1-7H3,(H,60,64)(H,61,67)(H,62,66)(H3,58,59,63)/t40-,48+,49+,51+/m1/s1
InChIKeyYOAIXPGCUWCMRE-HLMYCEITSA-N
MW1015.29 g/mol
LogP7.19
Rot. Bonds24

About (2S,3R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-3-phenylmethoxybutanamide

(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-3-phenylmethoxybutanamide (PubChem CID 56666513) has the molecular formula C57H70N6O9S and a molecular weight of 1015.29 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-3-phenylmethoxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-3-phenylmethoxybutanamide
PubChem CID56666513
Molecular FormulaC57H70N6O9S
Molecular Weight1015.29 g/mol
Exact Mass1014.49
IUPAC Name(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-3-phenylmethoxybutanamide
SMILESCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)Cc1ccccc1)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C57H70N6O9S/c1-37-38(2)53(39(3)47-30-31-57(6,7)72-52(37)47)73(68,69)63-56(58)59-32-18-17-25-48(50(65)34-42-19-11-8-12-20-42)61-55(67)51(40(4)70-35-44-21-13-9-14-22-44)62-54(66)49(60-41(5)64)33-43-26-28-46(29-27-43)71-36-45-23-15-10-16-24-45/h8-16,19-24,26-29,40,48-49,51H,17-18,25,30-36H2,1-7H3,(H,60,64)(H,61,67)(H,62,66)(H3,58,59,63)/t40-,48+,49+,51+/m1/s1
InChIKeyYOAIXPGCUWCMRE-HLMYCEITSA-N
XLogP7.19
TPSA216.61 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.29
LogP ≤ 57.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-3-phenylmethoxybutanamide?
The IUPAC name of (2S,3R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-3-phenylmethoxybutanamide (CID 56666513) is (2S,3R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-3-phenylmethoxybutanamide.
What is the SMILES notation for (2S,3R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-3-phenylmethoxybutanamide?
The canonical SMILES for (2S,3R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-3-phenylmethoxybutanamide is CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)Cc1ccccc1)[C@@H](C)OCc1ccccc1.
What is the InChIKey of (2S,3R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-3-phenylmethoxybutanamide?
The InChIKey is YOAIXPGCUWCMRE-HLMYCEITSA-N. The full InChI is InChI=1S/C57H70N6O9S/c1-37-38(2)53(39(3)47-30-31-57(6,7)72-52(37)47)73(68,69)63-56(58)59-32-18-17-25-48(50(65)34-42-19-11-8-12-20-42)61-55(67)51(40(4)70-35-44-21-13-9-14-22-44)62-54(66)49(60-41(5)64)33-43-26-28-46(29-27-43)71-36-45-23-15-10-16-24-45/h8-16,19-24,26-29,40,48-49,51H,17-18,25,30-36H2,1-7H3,(H,60,64)(H,61,67)(H,62,66)(H3,58,59,63)/t40-,48+,49+,51+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-3-phenylmethoxybutanamide?
(2S,3R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-3-phenylmethoxybutanamide has a molecular weight of 1015.29 g/mol, XLogP of 7.19, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]-3-phenylmethoxybutanamide is sourced from PubChem (CID 56666513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).