[4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate

C23H35N7O6 — CID 155188109

About [4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate

[4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate (PubChem CID 155188109) has the molecular formula C23H35N7O6 and a molecular weight of 505.58 g/mol. Its IUPAC name is [4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate
• PubChem CID: 155188109
• Molecular Formula: C23H35N7O6
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.26
• IUPAC Name: [4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate
• SMILES: C=NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CN)cc1
• InChI: InChI=1S/C23H35N7O6/c1-14(2)19(21(33)26-3)30(4)23(35)36-13-15-7-9-16(10-8-15)28-20(32)17(29-18(31)12-24)6-5-11-27-22(25)34/h7-10,14,17,19H,3,5-6,11-13,24H2,1-2,4H3,(H,28,32)(H,29,31)(H3,25,27,34)/t17-,19-/m0/s1
• InChIKey: YUACARVGPJHSMS-HKUYNNGSSA-N
• XLogP: 0.34
• TPSA: 198.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate?

The IUPAC name of [4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate (CID 155188109) is [4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate is C=NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CN)cc1.

What is the InChIKey of [4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate?

The InChIKey is YUACARVGPJHSMS-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H35N7O6/c1-14(2)19(21(33)26-3)30(4)23(35)36-13-15-7-9-16(10-8-15)28-20(32)17(29-18(31)12-24)6-5-11-27-22(25)34/h7-10,14,17,19H,3,5-6,11-13,24H2,1-2,4H3,(H,28,32)(H,29,31)(H3,25,27,34)/t17-,19-/m0/s1.

What are the key properties of [4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate?

[4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate has a molecular weight of 505.58 g/mol, XLogP of 0.34, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155188109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).