(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C40H43N5O6 — CID 45484033

IUPAC(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C40H43N5O6/c1-24-17-30(36(42)46)18-25(2)31(24)22-32(41)39(49)45-23-29-16-10-9-15-28(29)21-35(45)38(48)43-33(19-26-11-5-3-6-12-26)37(47)44-34(40(50)51)20-27-13-7-4-8-14-27/h3-18,32-35H,19-23,41H2,1-2H3,(H2,42,46)(H,43,48)(H,44,47)(H,50,51)/t32-,33-,34-,35-/m0/s1
InChIKeyNMSIZUSNGCYUNV-BBACVFHCSA-N
MW689.81 g/mol
LogP2.77
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 45484033) has the molecular formula C40H43N5O6 and a molecular weight of 689.81 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID45484033
Molecular FormulaC40H43N5O6
Molecular Weight689.81 g/mol
Exact Mass689.32
IUPAC Name(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C40H43N5O6/c1-24-17-30(36(42)46)18-25(2)31(24)22-32(41)39(49)45-23-29-16-10-9-15-28(29)21-35(45)38(48)43-33(19-26-11-5-3-6-12-26)37(47)44-34(40(50)51)20-27-13-7-4-8-14-27/h3-18,32-35H,19-23,41H2,1-2H3,(H2,42,46)(H,43,48)(H,44,47)(H,50,51)/t32-,33-,34-,35-/m0/s1
InChIKeyNMSIZUSNGCYUNV-BBACVFHCSA-N
XLogP2.77
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.81
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 45484033) is (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is NMSIZUSNGCYUNV-BBACVFHCSA-N. The full InChI is InChI=1S/C40H43N5O6/c1-24-17-30(36(42)46)18-25(2)31(24)22-32(41)39(49)45-23-29-16-10-9-15-28(29)21-35(45)38(48)43-33(19-26-11-5-3-6-12-26)37(47)44-34(40(50)51)20-27-13-7-4-8-14-27/h3-18,32-35H,19-23,41H2,1-2H3,(H2,42,46)(H,43,48)(H,44,47)(H,50,51)/t32-,33-,34-,35-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 689.81 g/mol, XLogP of 2.77, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 45484033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).