(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylic acid

C33H43ClN10O4 — CID 176509301

IUPAC(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylic acid
SMILESNCCCN1CCN(C(=O)CCc2ccc(-c3ccc(CCCC/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)cc3)cc2)[C@H](C(=O)O)C1
InChIInChI=1S/C33H43ClN10O4/c34-28-30(37)41-29(36)27(40-28)31(46)42-33(38)39-16-2-1-4-21-5-10-23(11-6-21)24-12-7-22(8-13-24)9-14-26(45)44-19-18-43(17-3-15-35)20-25(44)32(47)48/h5-8,10-13,25H,1-4,9,14-20,35H2,(H,47,48)(H4,36,37,41)(H3,38,39,42,46)/t25-/m0/s1
InChIKeyYUYKGMBKXQSUCH-VWLOTQADSA-N
MW679.23 g/mol
LogP1.91
Rot. Bonds14

About (2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylic acid

(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylic acid (PubChem CID 176509301) has the molecular formula C33H43ClN10O4 and a molecular weight of 679.23 g/mol. Its IUPAC name is (2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylic acid
PubChem CID176509301
Molecular FormulaC33H43ClN10O4
Molecular Weight679.23 g/mol
Exact Mass678.32
IUPAC Name(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylic acid
SMILESNCCCN1CCN(C(=O)CCc2ccc(-c3ccc(CCCC/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)cc3)cc2)[C@H](C(=O)O)C1
InChIInChI=1S/C33H43ClN10O4/c34-28-30(37)41-29(36)27(40-28)31(46)42-33(38)39-16-2-1-4-21-5-10-23(11-6-21)24-12-7-22(8-13-24)9-14-26(45)44-19-18-43(17-3-15-35)20-25(44)32(47)48/h5-8,10-13,25H,1-4,9,14-20,35H2,(H,47,48)(H4,36,37,41)(H3,38,39,42,46)/t25-/m0/s1
InChIKeyYUYKGMBKXQSUCH-VWLOTQADSA-N
XLogP1.91
TPSA232.17 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.23
LogP ≤ 51.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylic acid (CID 176509301) is (2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylic acid is NCCCN1CCN(C(=O)CCc2ccc(-c3ccc(CCCC/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)cc3)cc2)[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylic acid?
The InChIKey is YUYKGMBKXQSUCH-VWLOTQADSA-N. The full InChI is InChI=1S/C33H43ClN10O4/c34-28-30(37)41-29(36)27(40-28)31(46)42-33(38)39-16-2-1-4-21-5-10-23(11-6-21)24-12-7-22(8-13-24)9-14-26(45)44-19-18-43(17-3-15-35)20-25(44)32(47)48/h5-8,10-13,25H,1-4,9,14-20,35H2,(H,47,48)(H4,36,37,41)(H3,38,39,42,46)/t25-/m0/s1.
What are the key properties of (2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylic acid?
(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylic acid has a molecular weight of 679.23 g/mol, XLogP of 1.91, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl]-4-(3-aminopropyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 176509301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).