5-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide

C49H63N11O12 — CID 131994749

About 5-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide

5-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide (PubChem CID 131994749) has the molecular formula C49H63N11O12 and a molecular weight of 998.11 g/mol. Its IUPAC name is 5-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide
• PubChem CID: 131994749
• Molecular Formula: C49H63N11O12
• Molecular Weight: 998.11 g/mol
• Exact Mass: 997.47
• IUPAC Name: 5-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide
• SMILES: COc1ccc(NC(=O)[C@H](C)NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)c3cc(NC(=O)[C@H](CCCCN)NC(=O)c4cc(NC(=O)CN)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
• InChI: InChI=1S/C49H63N11O12/c1-27(44(63)56-29-13-16-38(69-2)32(22-29)43(53)62)54-45(64)33-24-30(14-18-39(33)70-3)57-48(67)37(11-7-9-21-51)60-47(66)35-25-31(15-19-41(35)72-5)58-49(68)36(10-6-8-20-50)59-46(65)34-23-28(55-42(61)26-52)12-17-40(34)71-4/h12-19,22-25,27,36-37H,6-11,20-21,26,50-52H2,1-5H3,(H2,53,62)(H,54,64)(H,55,61)(H,56,63)(H,57,67)(H,58,68)(H,59,65)(H,60,66)/t27-,36-,37-/m0/s1
• InChIKey: KKXDLIMLJLTPFT-GILITBBJSA-N
• XLogP: 2.21
• TPSA: 361.77 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.11
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide?

The IUPAC name of 5-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide (CID 131994749) is 5-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide.

What is the SMILES notation for 5-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide?

The canonical SMILES for 5-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide is COc1ccc(NC(=O)[C@H](C)NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)c3cc(NC(=O)[C@H](CCCCN)NC(=O)c4cc(NC(=O)CN)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O.

What is the InChIKey of 5-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide?

The InChIKey is KKXDLIMLJLTPFT-GILITBBJSA-N. The full InChI is InChI=1S/C49H63N11O12/c1-27(44(63)56-29-13-16-38(69-2)32(22-29)43(53)62)54-45(64)33-24-30(14-18-39(33)70-3)57-48(67)37(11-7-9-21-51)60-47(66)35-25-31(15-19-41(35)72-5)58-49(68)36(10-6-8-20-50)59-46(65)34-23-28(55-42(61)26-52)12-17-40(34)71-4/h12-19,22-25,27,36-37H,6-11,20-21,26,50-52H2,1-5H3,(H2,53,62)(H,54,64)(H,55,61)(H,56,63)(H,57,67)(H,58,68)(H,59,65)(H,60,66)/t27-,36-,37-/m0/s1.

What are the key properties of 5-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide?

5-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide has a molecular weight of 998.11 g/mol, XLogP of 2.21, 27 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 131994749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).