(3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C39H51N11O5 — CID 162649653

IUPAC(3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIInChI=1S/C39H51N11O5/c1-24(51)47-30(13-7-19-45-38(41)42)35(53)48-31(14-8-20-46-39(43)44)36(54)49-32(21-25-15-17-27(18-16-25)26-9-3-2-4-10-26)37(55)50-23-29-12-6-5-11-28(29)22-33(50)34(40)52/h2-6,9-12,15-18,30-33H,7-8,13-14,19-23H2,1H3,(H2,40,52)(H,47,51)(H,48,53)(H,49,54)(H4,41,42,45)(H4,43,44,46)/t30-,31-,32+,33+/m0/s1
InChIKeySUYRLPGKCVVVEL-UYEZAFAQSA-N
MW753.91 g/mol
LogP-0.08
Rot. Bonds18

About (3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 162649653) has the molecular formula C39H51N11O5 and a molecular weight of 753.91 g/mol. Its IUPAC name is (3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID162649653
Molecular FormulaC39H51N11O5
Molecular Weight753.91 g/mol
Exact Mass753.41
IUPAC Name(3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIInChI=1S/C39H51N11O5/c1-24(51)47-30(13-7-19-45-38(41)42)35(53)48-31(14-8-20-46-39(43)44)36(54)49-32(21-25-15-17-27(18-16-25)26-9-3-2-4-10-26)37(55)50-23-29-12-6-5-11-28(29)22-33(50)34(40)52/h2-6,9-12,15-18,30-33H,7-8,13-14,19-23H2,1H3,(H2,40,52)(H,47,51)(H,48,53)(H,49,54)(H4,41,42,45)(H4,43,44,46)/t30-,31-,32+,33+/m0/s1
InChIKeySUYRLPGKCVVVEL-UYEZAFAQSA-N
XLogP-0.08
TPSA279.50 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.91
LogP ≤ 5-0.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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'}

Analyze (3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 162649653) is (3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O.
What is the InChIKey of (3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SUYRLPGKCVVVEL-UYEZAFAQSA-N. The full InChI is InChI=1S/C39H51N11O5/c1-24(51)47-30(13-7-19-45-38(41)42)35(53)48-31(14-8-20-46-39(43)44)36(54)49-32(21-25-15-17-27(18-16-25)26-9-3-2-4-10-26)37(55)50-23-29-12-6-5-11-28(29)22-33(50)34(40)52/h2-6,9-12,15-18,30-33H,7-8,13-14,19-23H2,1H3,(H2,40,52)(H,47,51)(H,48,53)(H,49,54)(H4,41,42,45)(H4,43,44,46)/t30-,31-,32+,33+/m0/s1.
What are the key properties of (3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 753.91 g/mol, XLogP of -0.08, 18 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 162649653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).