(4S)-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-[[2-[[(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid

C38H63N11O13 — CID 171663460

About (4S)-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-[[2-[[(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid

(4S)-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-[[2-[[(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 171663460) has the molecular formula C38H63N11O13 and a molecular weight of 881.99 g/mol. Its IUPAC name is (4S)-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-[[2-[[(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-[[2-[[(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 171663460
• Molecular Formula: C38H63N11O13
• Molecular Weight: 881.99 g/mol
• Exact Mass: 881.46
• IUPAC Name: (4S)-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-[[2-[[(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)O
• InChI: InChI=1S/C38H63N11O13/c39-13-3-1-7-23(41)37(61)49-21-22(50)17-28(49)35(59)42-18-29(51)45-25(11-12-31(53)54)38(62)48-16-6-9-26(48)34(58)43-19-30(52)47-15-5-10-27(47)36(60)46-24(8-2-4-14-40)33(57)44-20-32(55)56/h22-28,50H,1-21,39-41H2,(H,42,59)(H,43,58)(H,44,57)(H,45,51)(H,46,60)(H,53,54)(H,55,56)/t22-,23+,24+,25+,26+,27+,28+/m1/s1
• InChIKey: ARPVJAKSLGFALT-LEFGHKRGSA-N
• XLogP: -5.22
• TPSA: 379.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.99
LogP ≤ 5	-5.22
H-Bond Donors ≤ 5	11
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 (4S)-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-[[2-[[(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-[[2-[[(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 171663460) is (4S)-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-[[2-[[(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-[[2-[[(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-[[2-[[(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid is NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)O.

What is the InChIKey of (4S)-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-[[2-[[(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is ARPVJAKSLGFALT-LEFGHKRGSA-N. The full InChI is InChI=1S/C38H63N11O13/c39-13-3-1-7-23(41)37(61)49-21-22(50)17-28(49)35(59)42-18-29(51)45-25(11-12-31(53)54)38(62)48-16-6-9-26(48)34(58)43-19-30(52)47-15-5-10-27(47)36(60)46-24(8-2-4-14-40)33(57)44-20-32(55)56/h22-28,50H,1-21,39-41H2,(H,42,59)(H,43,58)(H,44,57)(H,45,51)(H,46,60)(H,53,54)(H,55,56)/t22-,23+,24+,25+,26+,27+,28+/m1/s1.

What are the key properties of (4S)-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-[[2-[[(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid?

(4S)-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-[[2-[[(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 881.99 g/mol, XLogP of -5.22, 25 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-[[2-[[(2S,4R)-1-[(2S)-2,6-diaminohexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 171663460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).