(2S)-N-[(3S,4S,7S)-8-[[(2R,5R)-5-[[(2S,5R)-1-amino-5-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-6-methyl-3-oxoheptan-2-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]amino]-7-(aminomethyl)-3-methyl-5,8-dioxooctan-4-yl]-2-(aminomethyl)-4-oxoundecanamide

C57H96N8O11 — CID 161065867

About (2S)-N-[(3S,4S,7S)-8-[[(2R,5R)-5-[[(2S,5R)-1-amino-5-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-6-methyl-3-oxoheptan-2-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]amino]-7-(aminomethyl)-3-methyl-5,8-dioxooctan-4-yl]-2-(aminomethyl)-4-oxoundecanamide

(2S)-N-[(3S,4S,7S)-8-[[(2R,5R)-5-[[(2S,5R)-1-amino-5-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-6-methyl-3-oxoheptan-2-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]amino]-7-(aminomethyl)-3-methyl-5,8-dioxooctan-4-yl]-2-(aminomethyl)-4-oxoundecanamide (PubChem CID 161065867) has the molecular formula C57H96N8O11 and a molecular weight of 1069.44 g/mol. Its IUPAC name is (2S)-N-[(3S,4S,7S)-8-[[(2R,5R)-5-[[(2S,5R)-1-amino-5-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-6-methyl-3-oxoheptan-2-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]amino]-7-(aminomethyl)-3-methyl-5,8-dioxooctan-4-yl]-2-(aminomethyl)-4-oxoundecanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,4S,7S)-8-[[(2R,5R)-5-[[(2S,5R)-1-amino-5-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-6-methyl-3-oxoheptan-2-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]amino]-7-(aminomethyl)-3-methyl-5,8-dioxooctan-4-yl]-2-(aminomethyl)-4-oxoundecanamide
• PubChem CID: 161065867
• Molecular Formula: C57H96N8O11
• Molecular Weight: 1069.44 g/mol
• Exact Mass: 1068.72
• IUPAC Name: (2S)-N-[(3S,4S,7S)-8-[[(2R,5R)-5-[[(2S,5R)-1-amino-5-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-6-methyl-3-oxoheptan-2-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]amino]-7-(aminomethyl)-3-methyl-5,8-dioxooctan-4-yl]-2-(aminomethyl)-4-oxoundecanamide
• SMILES: CCCCCCCC(=O)C[C@@H](CN)C(=O)N[C@H](C(=O)C[C@@H](CN)C(=O)N[C@H](Cc1ccccc1)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CN)C(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)CC
• InChI: InChI=1S/C57H96N8O11/c1-10-12-13-14-18-21-43(67)25-40(30-58)56(75)65-52(37(9)11-2)51(71)27-41(31-59)55(74)62-46(24-38-19-16-15-17-20-38)48(68)26-39(22-34(3)4)54(73)64-47(32-60)50(70)29-44(36(7)8)57(76)63-45(23-35(5)6)49(69)28-42(33-66)53(61)72/h15-17,19-20,34-37,39-42,44-47,52,66H,10-14,18,21-33,58-60H2,1-9H3,(H2,61,72)(H,62,74)(H,63,76)(H,64,73)(H,65,75)/t37-,39+,40-,41-,42-,44+,45-,46+,47-,52-/m0/s1
• InChIKey: UDZYETNZOAMRBA-LCFALBKFSA-N
• XLogP: 3.55
• TPSA: 343.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 42
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.44
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S,7S)-8-[[(2R,5R)-5-[[(2S,5R)-1-amino-5-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-6-methyl-3-oxoheptan-2-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]amino]-7-(aminomethyl)-3-methyl-5,8-dioxooctan-4-yl]-2-(aminomethyl)-4-oxoundecanamide?

The IUPAC name of (2S)-N-[(3S,4S,7S)-8-[[(2R,5R)-5-[[(2S,5R)-1-amino-5-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-6-methyl-3-oxoheptan-2-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]amino]-7-(aminomethyl)-3-methyl-5,8-dioxooctan-4-yl]-2-(aminomethyl)-4-oxoundecanamide (CID 161065867) is (2S)-N-[(3S,4S,7S)-8-[[(2R,5R)-5-[[(2S,5R)-1-amino-5-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-6-methyl-3-oxoheptan-2-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]amino]-7-(aminomethyl)-3-methyl-5,8-dioxooctan-4-yl]-2-(aminomethyl)-4-oxoundecanamide.

What is the SMILES notation for (2S)-N-[(3S,4S,7S)-8-[[(2R,5R)-5-[[(2S,5R)-1-amino-5-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-6-methyl-3-oxoheptan-2-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]amino]-7-(aminomethyl)-3-methyl-5,8-dioxooctan-4-yl]-2-(aminomethyl)-4-oxoundecanamide?

The canonical SMILES for (2S)-N-[(3S,4S,7S)-8-[[(2R,5R)-5-[[(2S,5R)-1-amino-5-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-6-methyl-3-oxoheptan-2-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]amino]-7-(aminomethyl)-3-methyl-5,8-dioxooctan-4-yl]-2-(aminomethyl)-4-oxoundecanamide is CCCCCCCC(=O)C[C@@H](CN)C(=O)N[C@H](C(=O)C[C@@H](CN)C(=O)N[C@H](Cc1ccccc1)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CN)C(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)CC.

What is the InChIKey of (2S)-N-[(3S,4S,7S)-8-[[(2R,5R)-5-[[(2S,5R)-1-amino-5-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-6-methyl-3-oxoheptan-2-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]amino]-7-(aminomethyl)-3-methyl-5,8-dioxooctan-4-yl]-2-(aminomethyl)-4-oxoundecanamide?

The InChIKey is UDZYETNZOAMRBA-LCFALBKFSA-N. The full InChI is InChI=1S/C57H96N8O11/c1-10-12-13-14-18-21-43(67)25-40(30-58)56(75)65-52(37(9)11-2)51(71)27-41(31-59)55(74)62-46(24-38-19-16-15-17-20-38)48(68)26-39(22-34(3)4)54(73)64-47(32-60)50(70)29-44(36(7)8)57(76)63-45(23-35(5)6)49(69)28-42(33-66)53(61)72/h15-17,19-20,34-37,39-42,44-47,52,66H,10-14,18,21-33,58-60H2,1-9H3,(H2,61,72)(H,62,74)(H,63,76)(H,64,73)(H,65,75)/t37-,39+,40-,41-,42-,44+,45-,46+,47-,52-/m0/s1.

What are the key properties of (2S)-N-[(3S,4S,7S)-8-[[(2R,5R)-5-[[(2S,5R)-1-amino-5-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-6-methyl-3-oxoheptan-2-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]amino]-7-(aminomethyl)-3-methyl-5,8-dioxooctan-4-yl]-2-(aminomethyl)-4-oxoundecanamide?

(2S)-N-[(3S,4S,7S)-8-[[(2R,5R)-5-[[(2S,5R)-1-amino-5-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-6-methyl-3-oxoheptan-2-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]amino]-7-(aminomethyl)-3-methyl-5,8-dioxooctan-4-yl]-2-(aminomethyl)-4-oxoundecanamide has a molecular weight of 1069.44 g/mol, XLogP of 3.55, 42 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,4S,7S)-8-[[(2R,5R)-5-[[(2S,5R)-1-amino-5-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-6-methyl-3-oxoheptan-2-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]amino]-7-(aminomethyl)-3-methyl-5,8-dioxooctan-4-yl]-2-(aminomethyl)-4-oxoundecanamide is sourced from PubChem (CID 161065867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).