(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid

C46H62N6O11 — CID 175944741

About (2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid

(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid (PubChem CID 175944741) has the molecular formula C46H62N6O11 and a molecular weight of 875.03 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid
• PubChem CID: 175944741
• Molecular Formula: C46H62N6O11
• Molecular Weight: 875.03 g/mol
• Exact Mass: 874.45
• IUPAC Name: (2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@@H](C)C(=O)N1CC[C@H]1C(=O)N(C)[C@@H](CC1CCCCC1)C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C46H62N6O11/c1-7-27(2)40(48-46(62)63-26-34-32-19-13-11-17-30(32)31-18-12-14-20-33(31)34)44(59)50(5)28(3)41(56)52-22-21-36(52)43(58)51(6)37(23-29-15-9-8-10-16-29)42(57)49(4)25-38(53)47-35(45(60)61)24-39(54)55/h11-14,17-20,27-29,34-37,40H,7-10,15-16,21-26H2,1-6H3,(H,47,53)(H,48,62)(H,54,55)(H,60,61)/t27-,28-,35-,36-,37-,40-/m0/s1
• InChIKey: GXAXAKHJYUCYDK-TVAGTPKDSA-N
• XLogP: 3.69
• TPSA: 223.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	875.03
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid (CID 175944741) is (2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid is CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@@H](C)C(=O)N1CC[C@H]1C(=O)N(C)[C@@H](CC1CCCCC1)C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid?

The InChIKey is GXAXAKHJYUCYDK-TVAGTPKDSA-N. The full InChI is InChI=1S/C46H62N6O11/c1-7-27(2)40(48-46(62)63-26-34-32-19-13-11-17-30(32)31-18-12-14-20-33(31)34)44(59)50(5)28(3)41(56)52-22-21-36(52)43(58)51(6)37(23-29-15-9-8-10-16-29)42(57)49(4)25-38(53)47-35(45(60)61)24-39(54)55/h11-14,17-20,27-29,34-37,40H,7-10,15-16,21-26H2,1-6H3,(H,47,53)(H,48,62)(H,54,55)(H,60,61)/t27-,28-,35-,36-,37-,40-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid?

(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid has a molecular weight of 875.03 g/mol, XLogP of 3.69, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]azetidine-2-carbonyl]-methylamino]propanoyl]-methylamino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 175944741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).