(2S)-1-[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3H-pyrrol-4-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

C32H35N5O7 — CID 159063458

About (2S)-1-[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3H-pyrrol-4-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3H-pyrrol-4-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 159063458) has the molecular formula C32H35N5O7 and a molecular weight of 601.66 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3H-pyrrol-4-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3H-pyrrol-4-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 159063458
• Molecular Formula: C32H35N5O7
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.25
• IUPAC Name: (2S)-1-[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3H-pyrrol-4-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)CC[C@H](NC(=O)[C@H](CC1=CN=CC1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C32H35N5O7/c33-28(38)12-11-25(30(40)37-15-5-10-27(37)31(41)42)35-29(39)26(16-19-13-14-34-17-19)36-32(43)44-18-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-4,6-9,14,17,24-27H,5,10-13,15-16,18H2,(H2,33,38)(H,35,39)(H,36,43)(H,41,42)/t25-,26-,27-/m0/s1
• InChIKey: JYTKNJRRNHNBKB-QKDODKLFSA-N
• XLogP: 2.47
• TPSA: 180.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3H-pyrrol-4-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3H-pyrrol-4-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (CID 159063458) is (2S)-1-[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3H-pyrrol-4-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3H-pyrrol-4-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3H-pyrrol-4-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is NC(=O)CC[C@H](NC(=O)[C@H](CC1=CN=CC1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3H-pyrrol-4-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is JYTKNJRRNHNBKB-QKDODKLFSA-N. The full InChI is InChI=1S/C32H35N5O7/c33-28(38)12-11-25(30(40)37-15-5-10-27(37)31(41)42)35-29(39)26(16-19-13-14-34-17-19)36-32(43)44-18-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-4,6-9,14,17,24-27H,5,10-13,15-16,18H2,(H2,33,38)(H,35,39)(H,36,43)(H,41,42)/t25-,26-,27-/m0/s1.

What are the key properties of (2S)-1-[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3H-pyrrol-4-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3H-pyrrol-4-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 601.66 g/mol, XLogP of 2.47, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-5-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3H-pyrrol-4-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159063458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).