2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid

C47H57N9O10 — CID 118907941

IUPAC2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid
SMILESCN[C@@H](C)C(=O)CC(=O)CNCN[C@@H](C)C(=O)CC(=O)CNCN[C@@H](C)C(=O)CNC(Cc1c[nH]c2ccc3oc(-c4ccc(C(=O)N[C@H](C=O)Cc5ccccc5)cc4)nc3c12)C(=O)O
InChIInChI=1S/C47H57N9O10/c1-27(48-4)39(60)18-35(58)21-49-25-53-28(2)40(61)19-36(59)22-50-26-54-29(3)41(62)23-52-38(47(64)65)17-33-20-51-37-14-15-42-44(43(33)37)56-46(66-42)32-12-10-31(11-13-32)45(63)55-34(24-57)16-30-8-6-5-7-9-30/h5-15,20,24,27-29,34,38,48-54H,16-19,21-23,25-26H2,1-4H3,(H,55,63)(H,64,65)/t27-,28-,29-,34-,38?/m0/s1
InChIKeyYRYQQYAWNXRXEX-BJUQRZLUSA-N
MW908.03 g/mol
LogP1.39
Rot. Bonds30

About 2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid

2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid (PubChem CID 118907941) has the molecular formula C47H57N9O10 and a molecular weight of 908.03 g/mol. Its IUPAC name is 2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid.

Molecular Properties

Compound Name2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid
PubChem CID118907941
Molecular FormulaC47H57N9O10
Molecular Weight908.03 g/mol
Exact Mass907.42
IUPAC Name2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid
SMILESCN[C@@H](C)C(=O)CC(=O)CNCN[C@@H](C)C(=O)CC(=O)CNCN[C@@H](C)C(=O)CNC(Cc1c[nH]c2ccc3oc(-c4ccc(C(=O)N[C@H](C=O)Cc5ccccc5)cc4)nc3c12)C(=O)O
InChIInChI=1S/C47H57N9O10/c1-27(48-4)39(60)18-35(58)21-49-25-53-28(2)40(61)19-36(59)22-50-26-54-29(3)41(62)23-52-38(47(64)65)17-33-20-51-37-14-15-42-44(43(33)37)56-46(66-42)32-12-10-31(11-13-32)45(63)55-34(24-57)16-30-8-6-5-7-9-30/h5-15,20,24,27-29,34,38,48-54H,16-19,21-23,25-26H2,1-4H3,(H,55,63)(H,64,65)/t27-,28-,29-,34-,38?/m0/s1
InChIKeyYRYQQYAWNXRXEX-BJUQRZLUSA-N
XLogP1.39
TPSA282.82 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.03
LogP ≤ 51.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid with MolForge

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Related Compounds

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N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56597575
2-amino-3-(1H-indol-3-yl)-N-[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]propanamide
CID 101012785
3-(methylamino)-1-phenylbutan-2-one
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2-(ethylamino)-3-phenylpropanal
CID 3325220
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
4-methyl-N-(1-phenylbut-3-en-2-yl)benzamide
CID 19365215
3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 139519420
4-fluoro-N-[(2R)-1-oxo-5-phenylpentan-2-yl]benzamide
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CID 54392610

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid?
The IUPAC name of 2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid (CID 118907941) is 2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid.
What is the SMILES notation for 2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid?
The canonical SMILES for 2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid is CN[C@@H](C)C(=O)CC(=O)CNCN[C@@H](C)C(=O)CC(=O)CNCN[C@@H](C)C(=O)CNC(Cc1c[nH]c2ccc3oc(-c4ccc(C(=O)N[C@H](C=O)Cc5ccccc5)cc4)nc3c12)C(=O)O.
What is the InChIKey of 2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid?
The InChIKey is YRYQQYAWNXRXEX-BJUQRZLUSA-N. The full InChI is InChI=1S/C47H57N9O10/c1-27(48-4)39(60)18-35(58)21-49-25-53-28(2)40(61)19-36(59)22-50-26-54-29(3)41(62)23-52-38(47(64)65)17-33-20-51-37-14-15-42-44(43(33)37)56-46(66-42)32-12-10-31(11-13-32)45(63)55-34(24-57)16-30-8-6-5-7-9-30/h5-15,20,24,27-29,34,38,48-54H,16-19,21-23,25-26H2,1-4H3,(H,55,63)(H,64,65)/t27-,28-,29-,34-,38?/m0/s1.
What are the key properties of 2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid?
2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid has a molecular weight of 908.03 g/mol, XLogP of 1.39, 30 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid is sourced from PubChem (CID 118907941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).