(2R,5S,6S)-5-[[(2R)-5-amino-2-(2-aminoethyl)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-N-[(2R,5R)-5-[[(3S,6R)-1-amino-6-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-7-methyl-4-oxooctan-3-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]-2-(2-aminoethyl)-6-methyl-4-oxooctanamide

C67H101N9O11 — CID 157246910

About (2R,5S,6S)-5-[[(2R)-5-amino-2-(2-aminoethyl)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-N-[(2R,5R)-5-[[(3S,6R)-1-amino-6-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-7-methyl-4-oxooctan-3-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]-2-(2-aminoethyl)-6-methyl-4-oxooctanamide

(2R,5S,6S)-5-[[(2R)-5-amino-2-(2-aminoethyl)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-N-[(2R,5R)-5-[[(3S,6R)-1-amino-6-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-7-methyl-4-oxooctan-3-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]-2-(2-aminoethyl)-6-methyl-4-oxooctanamide (PubChem CID 157246910) has the molecular formula C67H101N9O11 and a molecular weight of 1208.60 g/mol. Its IUPAC name is (2R,5S,6S)-5-[[(2R)-5-amino-2-(2-aminoethyl)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-N-[(2R,5R)-5-[[(3S,6R)-1-amino-6-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-7-methyl-4-oxooctan-3-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]-2-(2-aminoethyl)-6-methyl-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R,5S,6S)-5-[[(2R)-5-amino-2-(2-aminoethyl)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-N-[(2R,5R)-5-[[(3S,6R)-1-amino-6-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-7-methyl-4-oxooctan-3-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]-2-(2-aminoethyl)-6-methyl-4-oxooctanamide
• PubChem CID: 157246910
• Molecular Formula: C67H101N9O11
• Molecular Weight: 1208.60 g/mol
• Exact Mass: 1207.76
• IUPAC Name: (2R,5S,6S)-5-[[(2R)-5-amino-2-(2-aminoethyl)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-N-[(2R,5R)-5-[[(3S,6R)-1-amino-6-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-7-methyl-4-oxooctan-3-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]-2-(2-aminoethyl)-6-methyl-4-oxooctanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCN)CC(=O)C(N)Cc1ccc(-c2ccccc2)cc1)C(=O)C[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)CC(CO)C(N)=O)C(C)C
• InChI: InChI=1S/C67H101N9O11/c1-9-43(8)62(76-65(85)48(24-27-68)34-57(78)53(71)32-45-20-22-47(23-21-45)46-18-14-11-15-19-46)61(82)35-49(25-28-69)64(84)74-56(33-44-16-12-10-13-17-44)58(79)36-50(30-40(2)3)66(86)73-54(26-29-70)60(81)38-52(42(6)7)67(87)75-55(31-41(4)5)59(80)37-51(39-77)63(72)83/h10-23,40-43,48-56,62,77H,9,24-39,68-71H2,1-8H3,(H2,72,83)(H,73,86)(H,74,84)(H,75,87)(H,76,85)/t43-,48+,49+,50+,51?,52+,53?,54-,55-,56+,62-/m0/s1
• InChIKey: AVWRCWLHWGPEHH-ZCNRTCSISA-N
• XLogP: 4.60
• TPSA: 369.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.60
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of (2R,5S,6S)-5-[[(2R)-5-amino-2-(2-aminoethyl)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-N-[(2R,5R)-5-[[(3S,6R)-1-amino-6-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-7-methyl-4-oxooctan-3-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]-2-(2-aminoethyl)-6-methyl-4-oxooctanamide (CID 157246910) is (2R,5S,6S)-5-[[(2R)-5-amino-2-(2-aminoethyl)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-N-[(2R,5R)-5-[[(3S,6R)-1-amino-6-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-7-methyl-4-oxooctan-3-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]-2-(2-aminoethyl)-6-methyl-4-oxooctanamide.

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

The canonical SMILES for (2R,5S,6S)-5-[[(2R)-5-amino-2-(2-aminoethyl)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-N-[(2R,5R)-5-[[(3S,6R)-1-amino-6-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-7-methyl-4-oxooctan-3-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]-2-(2-aminoethyl)-6-methyl-4-oxooctanamide is CC[C@H](C)[C@H](NC(=O)[C@H](CCN)CC(=O)C(N)Cc1ccc(-c2ccccc2)cc1)C(=O)C[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)CC(CO)C(N)=O)C(C)C.

What is the InChIKey of (2R,5S,6S)-5-[[(2R)-5-amino-2-(2-aminoethyl)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-N-[(2R,5R)-5-[[(3S,6R)-1-amino-6-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-7-methyl-4-oxooctan-3-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]-2-(2-aminoethyl)-6-methyl-4-oxooctanamide?

The InChIKey is AVWRCWLHWGPEHH-ZCNRTCSISA-N. The full InChI is InChI=1S/C67H101N9O11/c1-9-43(8)62(76-65(85)48(24-27-68)34-57(78)53(71)32-45-20-22-47(23-21-45)46-18-14-11-15-19-46)61(82)35-49(25-28-69)64(84)74-56(33-44-16-12-10-13-17-44)58(79)36-50(30-40(2)3)66(86)73-54(26-29-70)60(81)38-52(42(6)7)67(87)75-55(31-41(4)5)59(80)37-51(39-77)63(72)83/h10-23,40-43,48-56,62,77H,9,24-39,68-71H2,1-8H3,(H2,72,83)(H,73,86)(H,74,84)(H,75,87)(H,76,85)/t43-,48+,49+,50+,51?,52+,53?,54-,55-,56+,62-/m0/s1.

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

(2R,5S,6S)-5-[[(2R)-5-amino-2-(2-aminoethyl)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-N-[(2R,5R)-5-[[(3S,6R)-1-amino-6-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-7-methyl-4-oxooctan-3-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]-2-(2-aminoethyl)-6-methyl-4-oxooctanamide has a molecular weight of 1208.60 g/mol, XLogP of 4.60, 43 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6S)-5-[[(2R)-5-amino-2-(2-aminoethyl)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-N-[(2R,5R)-5-[[(3S,6R)-1-amino-6-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-7-methyl-4-oxooctan-3-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]-2-(2-aminoethyl)-6-methyl-4-oxooctanamide is sourced from PubChem (CID 157246910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).