[1-[[4-[(2S)-1-[[4-(benzylamino)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide

C24H30N7O5- — CID 142039042

IUPAC[1-[[4-[(2S)-1-[[4-(benzylamino)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide
SMILES[H]/N=C(\C)C(=[N-])CNc1nccn([C@@H](CC)C(=O)NC(CC(=O)O)C(=O)CNCc2ccccc2)c1=O
InChIInChI=1S/C24H30N7O5/c1-3-19(31-10-9-28-22(24(31)36)29-13-17(26)15(2)25)23(35)30-18(11-21(33)34)20(32)14-27-12-16-7-5-4-6-8-16/h4-10,18-19,25,27H,3,11-14H2,1-2H3,(H,28,29)(H,30,35)(H,33,34)/q-1/b25-15+/t18?,19-/m0/s1
InChIKeyCEKNPRNOTLPQKY-HJVDXFBKSA-N
MW496.55 g/mol
LogP0.97
Rot. Bonds15

About [1-[[4-[(2S)-1-[[4-(benzylamino)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide

[1-[[4-[(2S)-1-[[4-(benzylamino)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide (PubChem CID 142039042) has the molecular formula C24H30N7O5- and a molecular weight of 496.55 g/mol. Its IUPAC name is [1-[[4-[(2S)-1-[[4-(benzylamino)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide.

Molecular Properties

Compound Name[1-[[4-[(2S)-1-[[4-(benzylamino)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide
PubChem CID142039042
Molecular FormulaC24H30N7O5-
Molecular Weight496.55 g/mol
Exact Mass496.23
IUPAC Name[1-[[4-[(2S)-1-[[4-(benzylamino)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide
SMILES[H]/N=C(\C)C(=[N-])CNc1nccn([C@@H](CC)C(=O)NC(CC(=O)O)C(=O)CNCc2ccccc2)c1=O
InChIInChI=1S/C24H30N7O5/c1-3-19(31-10-9-28-22(24(31)36)29-13-17(26)15(2)25)23(35)30-18(11-21(33)34)20(32)14-27-12-16-7-5-4-6-8-16/h4-10,18-19,25,27H,3,11-14H2,1-2H3,(H,28,29)(H,30,35)(H,33,34)/q-1/b25-15+/t18?,19-/m0/s1
InChIKeyCEKNPRNOTLPQKY-HJVDXFBKSA-N
XLogP0.97
TPSA188.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[(2S)-1-[[4-(benzylamino)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?
The IUPAC name of [1-[[4-[(2S)-1-[[4-(benzylamino)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide (CID 142039042) is [1-[[4-[(2S)-1-[[4-(benzylamino)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide.
What is the SMILES notation for [1-[[4-[(2S)-1-[[4-(benzylamino)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?
The canonical SMILES for [1-[[4-[(2S)-1-[[4-(benzylamino)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide is [H]/N=C(\C)C(=[N-])CNc1nccn([C@@H](CC)C(=O)NC(CC(=O)O)C(=O)CNCc2ccccc2)c1=O.
What is the InChIKey of [1-[[4-[(2S)-1-[[4-(benzylamino)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?
The InChIKey is CEKNPRNOTLPQKY-HJVDXFBKSA-N. The full InChI is InChI=1S/C24H30N7O5/c1-3-19(31-10-9-28-22(24(31)36)29-13-17(26)15(2)25)23(35)30-18(11-21(33)34)20(32)14-27-12-16-7-5-4-6-8-16/h4-10,18-19,25,27H,3,11-14H2,1-2H3,(H,28,29)(H,30,35)(H,33,34)/q-1/b25-15+/t18?,19-/m0/s1.
What are the key properties of [1-[[4-[(2S)-1-[[4-(benzylamino)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?
[1-[[4-[(2S)-1-[[4-(benzylamino)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide has a molecular weight of 496.55 g/mol, XLogP of 0.97, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[(2S)-1-[[4-(benzylamino)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide is sourced from PubChem (CID 142039042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).