N-[(3S)-1-[2-[[(2S)-5-(1-aminoethylideneamino)-1-(1,3-oxazol-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-carbamimidoylpiperidin-4-yl)acetamide

C24H37N9O5 — CID 59961558

IUPACN-[(3S)-1-[2-[[(2S)-5-(1-aminoethylideneamino)-1-(1,3-oxazol-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-carbamimidoylpiperidin-4-yl)acetamide
SMILES[H]/N=C(\N)N1CCC(CC(=O)N[C@H]2CCN(CC(=O)N[C@@H](CCC/N=C(\C)N)C(=O)c3ncco3)C2=O)CC1
InChIInChI=1S/C24H37N9O5/c1-15(25)28-7-2-3-17(21(36)22-29-8-12-38-22)30-20(35)14-33-11-6-18(23(33)37)31-19(34)13-16-4-9-32(10-5-16)24(26)27/h8,12,16-18H,2-7,9-11,13-14H2,1H3,(H2,25,28)(H3,26,27)(H,30,35)(H,31,34)/t17-,18-/m0/s1
InChIKeyWLXYPJVDJOLULG-ROUUACIJSA-N
MW531.62 g/mol
LogP-0.79
Rot. Bonds12

About N-[(3S)-1-[2-[[(2S)-5-(1-aminoethylideneamino)-1-(1,3-oxazol-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-carbamimidoylpiperidin-4-yl)acetamide

N-[(3S)-1-[2-[[(2S)-5-(1-aminoethylideneamino)-1-(1,3-oxazol-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-carbamimidoylpiperidin-4-yl)acetamide (PubChem CID 59961558) has the molecular formula C24H37N9O5 and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[(3S)-1-[2-[[(2S)-5-(1-aminoethylideneamino)-1-(1,3-oxazol-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-carbamimidoylpiperidin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-[[(2S)-5-(1-aminoethylideneamino)-1-(1,3-oxazol-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-carbamimidoylpiperidin-4-yl)acetamide
PubChem CID59961558
Molecular FormulaC24H37N9O5
Molecular Weight531.62 g/mol
Exact Mass531.29
IUPAC NameN-[(3S)-1-[2-[[(2S)-5-(1-aminoethylideneamino)-1-(1,3-oxazol-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-carbamimidoylpiperidin-4-yl)acetamide
SMILES[H]/N=C(\N)N1CCC(CC(=O)N[C@H]2CCN(CC(=O)N[C@@H](CCC/N=C(\C)N)C(=O)c3ncco3)C2=O)CC1
InChIInChI=1S/C24H37N9O5/c1-15(25)28-7-2-3-17(21(36)22-29-8-12-38-22)30-20(35)14-33-11-6-18(23(33)37)31-19(34)13-16-4-9-32(10-5-16)24(26)27/h8,12,16-18H,2-7,9-11,13-14H2,1H3,(H2,25,28)(H3,26,27)(H,30,35)(H,31,34)/t17-,18-/m0/s1
InChIKeyWLXYPJVDJOLULG-ROUUACIJSA-N
XLogP-0.79
TPSA213.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 N-[(3S)-1-[2-[[(2S)-5-(1-aminoethylideneamino)-1-(1,3-oxazol-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-carbamimidoylpiperidin-4-yl)acetamide?
The IUPAC name of N-[(3S)-1-[2-[[(2S)-5-(1-aminoethylideneamino)-1-(1,3-oxazol-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-carbamimidoylpiperidin-4-yl)acetamide (CID 59961558) is N-[(3S)-1-[2-[[(2S)-5-(1-aminoethylideneamino)-1-(1,3-oxazol-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-carbamimidoylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[(3S)-1-[2-[[(2S)-5-(1-aminoethylideneamino)-1-(1,3-oxazol-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-carbamimidoylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[(3S)-1-[2-[[(2S)-5-(1-aminoethylideneamino)-1-(1,3-oxazol-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-carbamimidoylpiperidin-4-yl)acetamide is [H]/N=C(\N)N1CCC(CC(=O)N[C@H]2CCN(CC(=O)N[C@@H](CCC/N=C(\C)N)C(=O)c3ncco3)C2=O)CC1.
What is the InChIKey of N-[(3S)-1-[2-[[(2S)-5-(1-aminoethylideneamino)-1-(1,3-oxazol-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-carbamimidoylpiperidin-4-yl)acetamide?
The InChIKey is WLXYPJVDJOLULG-ROUUACIJSA-N. The full InChI is InChI=1S/C24H37N9O5/c1-15(25)28-7-2-3-17(21(36)22-29-8-12-38-22)30-20(35)14-33-11-6-18(23(33)37)31-19(34)13-16-4-9-32(10-5-16)24(26)27/h8,12,16-18H,2-7,9-11,13-14H2,1H3,(H2,25,28)(H3,26,27)(H,30,35)(H,31,34)/t17-,18-/m0/s1.
What are the key properties of N-[(3S)-1-[2-[[(2S)-5-(1-aminoethylideneamino)-1-(1,3-oxazol-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-carbamimidoylpiperidin-4-yl)acetamide?
N-[(3S)-1-[2-[[(2S)-5-(1-aminoethylideneamino)-1-(1,3-oxazol-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-carbamimidoylpiperidin-4-yl)acetamide has a molecular weight of 531.62 g/mol, XLogP of -0.79, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-[[(2S)-5-(1-aminoethylideneamino)-1-(1,3-oxazol-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-carbamimidoylpiperidin-4-yl)acetamide is sourced from PubChem (CID 59961558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).