[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylcarbamic acid

C27H43N9O9 — CID 175146843

About [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylcarbamic acid

[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylcarbamic acid (PubChem CID 175146843) has the molecular formula C27H43N9O9 and a molecular weight of 637.69 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylcarbamic acid
• PubChem CID: 175146843
• Molecular Formula: C27H43N9O9
• Molecular Weight: 637.69 g/mol
• Exact Mass: 637.32
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylcarbamic acid
• SMILES: CC(C)[C@H](NC(=O)COCCOCCOCCN=[N+]=[N-])C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CNC(=O)O)cc1
• InChI: InChI=1S/C27H43N9O9/c1-18(2)23(35-22(37)17-45-15-14-44-13-12-43-11-10-32-36-29)25(39)34-21(4-3-9-30-26(28)40)24(38)33-20-7-5-19(6-8-20)16-31-27(41)42/h5-8,18,21,23,31H,3-4,9-17H2,1-2H3,(H,33,38)(H,34,39)(H,35,37)(H,41,42)(H3,28,30,40)/t21-,23-/m0/s1
• InChIKey: QCJCEDZVJFDULG-GMAHTHKFSA-N
• XLogP: 0.83
• TPSA: 268.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.69
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylcarbamic acid?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylcarbamic acid (CID 175146843) is [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylcarbamic acid.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylcarbamic acid?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylcarbamic acid is CC(C)[C@H](NC(=O)COCCOCCOCCN=[N+]=[N-])C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CNC(=O)O)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylcarbamic acid?

The InChIKey is QCJCEDZVJFDULG-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H43N9O9/c1-18(2)23(35-22(37)17-45-15-14-44-13-12-43-11-10-32-36-29)25(39)34-21(4-3-9-30-26(28)40)24(38)33-20-7-5-19(6-8-20)16-31-27(41)42/h5-8,18,21,23,31H,3-4,9-17H2,1-2H3,(H,33,38)(H,34,39)(H,35,37)(H,41,42)(H3,28,30,40)/t21-,23-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylcarbamic acid?

[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylcarbamic acid has a molecular weight of 637.69 g/mol, XLogP of 0.83, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylcarbamic acid is sourced from PubChem (CID 175146843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).