[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate

C48H70N8O9 — CID 155536761

IUPAC[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)(C)C
InChIInChI=1S/C48H70N8O9/c1-29(2)37(49)41(57)52-38(30(3)4)44(60)65-36(35(26-31-18-14-13-15-19-31)51-42(58)39(47(5,6)7)53-45(61)63-11)28-56(55-43(59)40(48(8,9)10)54-46(62)64-12)27-32-21-23-33(24-22-32)34-20-16-17-25-50-34/h13-25,29-30,35-40H,26-28,49H2,1-12H3,(H,51,58)(H,52,57)(H,53,61)(H,54,62)(H,55,59)/t35-,36-,37+,38+,39+,40+/m0/s1
InChIKeyJOFQASHOJZNENS-OYEZVYLDSA-N
MW903.14 g/mol
LogP4.89
Rot. Bonds20

About [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate

[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 155536761) has the molecular formula C48H70N8O9 and a molecular weight of 903.14 g/mol. Its IUPAC name is [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID155536761
Molecular FormulaC48H70N8O9
Molecular Weight903.14 g/mol
Exact Mass902.53
IUPAC Name[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)(C)C
InChIInChI=1S/C48H70N8O9/c1-29(2)37(49)41(57)52-38(30(3)4)44(60)65-36(35(26-31-18-14-13-15-19-31)51-42(58)39(47(5,6)7)53-45(61)63-11)28-56(55-43(59)40(48(8,9)10)54-46(62)64-12)27-32-21-23-33(24-22-32)34-20-16-17-25-50-34/h13-25,29-30,35-40H,26-28,49H2,1-12H3,(H,51,58)(H,52,57)(H,53,61)(H,54,62)(H,55,59)/t35-,36-,37+,38+,39+,40+/m0/s1
InChIKeyJOFQASHOJZNENS-OYEZVYLDSA-N
XLogP4.89
TPSA232.41 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.14
LogP ≤ 54.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-amino-3-methylbutanoate
CID 155543611
[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-aminopropanoate
CID 155551770
1-[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-amino-3-methylbutanoate
CID 162648345
[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-(methylamino)acetate
CID 155546173
[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-[[(2R)-2-amino-3-phenylpropanoyl]amino]acetate
CID 155537697
[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate
CID 155517131
methyl N-[(2S)-1-[2-[(2R,3R)-2-hydroxy-3-[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 90944682
methyl N-[1-[2-[(3S)-2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 56971648
ethanol;methyl N-[1-[2-[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 174814366
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[2-(1-methoxyethenylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70253469
tert-butyl N-[[(2S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
CID 144517102
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
CID 10841739

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (CID 155536761) is [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)(C)C.
What is the InChIKey of [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is JOFQASHOJZNENS-OYEZVYLDSA-N. The full InChI is InChI=1S/C48H70N8O9/c1-29(2)37(49)41(57)52-38(30(3)4)44(60)65-36(35(26-31-18-14-13-15-19-31)51-42(58)39(47(5,6)7)53-45(61)63-11)28-56(55-43(59)40(48(8,9)10)54-46(62)64-12)27-32-21-23-33(24-22-32)34-20-16-17-25-50-34/h13-25,29-30,35-40H,26-28,49H2,1-12H3,(H,51,58)(H,52,57)(H,53,61)(H,54,62)(H,55,59)/t35-,36-,37+,38+,39+,40+/m0/s1.
What are the key properties of [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?
[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 903.14 g/mol, XLogP of 4.89, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 155536761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).