(3S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C30H40N8O4 — CID 102270377

IUPAC(3S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C30H40N8O4/c31-26(39)25-17-20-10-4-5-11-21(20)18-38(25)29(42)23(13-7-15-35-30(32)33)36-28(41)24(16-19-8-2-1-3-9-19)37-27(40)22-12-6-14-34-22/h1-5,8-11,22-25,34H,6-7,12-18H2,(H2,31,39)(H,36,41)(H,37,40)(H4,32,33,35)/t22-,23-,24-,25-/m0/s1
InChIKeyWZKUPZOZUGSSGT-QORCZRPOSA-N
MW576.70 g/mol
LogP-0.56
Rot. Bonds12

About (3S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 102270377) has the molecular formula C30H40N8O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is (3S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID102270377
Molecular FormulaC30H40N8O4
Molecular Weight576.70 g/mol
Exact Mass576.32
IUPAC Name(3S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C30H40N8O4/c31-26(39)25-17-20-10-4-5-11-21(20)18-38(25)29(42)23(13-7-15-35-30(32)33)36-28(41)24(16-19-8-2-1-3-9-19)37-27(40)22-12-6-14-34-22/h1-5,8-11,22-25,34H,6-7,12-18H2,(H2,31,39)(H,36,41)(H,37,40)(H4,32,33,35)/t22-,23-,24-,25-/m0/s1
InChIKeyWZKUPZOZUGSSGT-QORCZRPOSA-N
XLogP-0.56
TPSA198.03 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 5-0.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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Related Compounds

(S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 5494385
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CID 6918762
(3S,6S,9aS)-6-[(2S)-2-aminopropanamido]-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11190107
(3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11225031
(3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylamino)butanamido]-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11518553
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 16a
CID 44237048
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 146257295
D-phenylalanyl-N-benzyl-L-prolinamide
CID 25113125
H-Phe-Gln-Pro-Gln-Arg-Phe-NH2
CID 10101954
Ac-Arg-Arg-D-Phe(4-I)-Tic-NH2
CID 132180598
isobutyryl-D-Lys(1)-Arg-Abu-D-Phg-(1)
CID 137630583
[(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 137642553

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 102270377) is (3S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1.
What is the InChIKey of (3S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WZKUPZOZUGSSGT-QORCZRPOSA-N. The full InChI is InChI=1S/C30H40N8O4/c31-26(39)25-17-20-10-4-5-11-21(20)18-38(25)29(42)23(13-7-15-35-30(32)33)36-28(41)24(16-19-8-2-1-3-9-19)37-27(40)22-12-6-14-34-22/h1-5,8-11,22-25,34H,6-7,12-18H2,(H2,31,39)(H,36,41)(H,37,40)(H4,32,33,35)/t22-,23-,24-,25-/m0/s1.
What are the key properties of (3S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 576.70 g/mol, XLogP of -0.56, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 102270377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).