2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide

C32H36IN7O3 — CID 142430831

IUPAC2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCI)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)[C@H](N)Cc4ccccc4)c3)cc2N=C(N)C1
InChIInChI=1S/C32H36IN7O3/c1-2-11-40(12-10-33)32(43)25-15-23-8-9-24(16-28(23)39-29(35)17-25)30(41)38-26-13-22(18-36-20-26)19-37-31(42)27(34)14-21-6-4-3-5-7-21/h3-9,13,15-16,18,20,27H,2,10-12,14,17,19,34H2,1H3,(H2,35,39)(H,37,42)(H,38,41)/t27-/m1/s1
InChIKeyUMYDHTNNWHAFDU-HHHXNRCGSA-N
MW693.59 g/mol
LogP3.97
Rot. Bonds12

About 2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide

2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 142430831) has the molecular formula C32H36IN7O3 and a molecular weight of 693.59 g/mol. Its IUPAC name is 2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID142430831
Molecular FormulaC32H36IN7O3
Molecular Weight693.59 g/mol
Exact Mass693.19
IUPAC Name2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCI)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)[C@H](N)Cc4ccccc4)c3)cc2N=C(N)C1
InChIInChI=1S/C32H36IN7O3/c1-2-11-40(12-10-33)32(43)25-15-23-8-9-24(16-28(23)39-29(35)17-25)30(41)38-26-13-22(18-36-20-26)19-37-31(42)27(34)14-21-6-4-3-5-7-21/h3-9,13,15-16,18,20,27H,2,10-12,14,17,19,34H2,1H3,(H2,35,39)(H,37,42)(H,38,41)/t27-/m1/s1
InChIKeyUMYDHTNNWHAFDU-HHHXNRCGSA-N
XLogP3.97
TPSA155.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.59
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 138492310
[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid
CID 135322419
2-amino-8-N-[5-[[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 138492326
2-amino-8-N-(5-methyl-3-pyridinyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510256
2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510255
2-amino-8-N-(3-ethylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510276
8-N-(4-acetylphenyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;8-N-(6-acetyl-3-pyridinyl)-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[5-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate;benzyl N-[(2S)-1-[[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 159502954
2-amino-8-N-[3-(formamidomethyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 142430736
2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122523748
2-amino-8-N-[5-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 147657985
2-amino-8-N-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The IUPAC name of 2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide (CID 142430831) is 2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide.
What is the SMILES notation for 2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The canonical SMILES for 2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(CCI)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)[C@H](N)Cc4ccccc4)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is UMYDHTNNWHAFDU-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H36IN7O3/c1-2-11-40(12-10-33)32(43)25-15-23-8-9-24(16-28(23)39-29(35)17-25)30(41)38-26-13-22(18-36-20-26)19-37-31(42)27(34)14-21-6-4-3-5-7-21/h3-9,13,15-16,18,20,27H,2,10-12,14,17,19,34H2,1H3,(H2,35,39)(H,37,42)(H,38,41)/t27-/m1/s1.
What are the key properties of 2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 693.59 g/mol, XLogP of 3.97, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N-(2-iodoethyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 142430831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).