[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid

C25H30N6O4 — CID 135322419

IUPAC[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)O)c3)cc2N=C(N)C1
InChIInChI=1S/C25H30N6O4/c1-3-7-31(8-4-2)24(33)19-10-17-5-6-18(11-21(17)30-22(26)12-19)23(32)29-20-9-16(13-27-15-20)14-28-25(34)35/h5-6,9-11,13,15,28H,3-4,7-8,12,14H2,1-2H3,(H2,26,30)(H,29,32)(H,34,35)
InChIKeyBMMDXKUXEDDVJB-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.53
Rot. Bonds9

About [5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid

[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid (PubChem CID 135322419) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is [5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid
PubChem CID135322419
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)O)c3)cc2N=C(N)C1
InChIInChI=1S/C25H30N6O4/c1-3-7-31(8-4-2)24(33)19-10-17-5-6-18(11-21(17)30-22(26)12-19)23(32)29-20-9-16(13-27-15-20)14-28-25(34)35/h5-6,9-11,13,15,28H,3-4,7-8,12,14H2,1-2H3,(H2,26,30)(H,29,32)(H,34,35)
InChIKeyBMMDXKUXEDDVJB-UHFFFAOYSA-N
XLogP3.53
TPSA150.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 138492310
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
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
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-[3-(formamidomethyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 142430736
2-amino-8-N-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112
tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate
CID 138492297
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-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122523748

Frequently Asked Questions

What is the IUPAC name of [5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid?
The IUPAC name of [5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid (CID 135322419) is [5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid?
The canonical SMILES for [5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)O)c3)cc2N=C(N)C1.
What is the InChIKey of [5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid?
The InChIKey is BMMDXKUXEDDVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-3-7-31(8-4-2)24(33)19-10-17-5-6-18(11-21(17)30-22(26)12-19)23(32)29-20-9-16(13-27-15-20)14-28-25(34)35/h5-6,9-11,13,15,28H,3-4,7-8,12,14H2,1-2H3,(H2,26,30)(H,29,32)(H,34,35).
What are the key properties of [5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid?
[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid has a molecular weight of 478.55 g/mol, XLogP of 3.53, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 135322419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).