(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid

C51H88N14O16 — CID 10240689

About (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid (PubChem CID 10240689) has the molecular formula C51H88N14O16 and a molecular weight of 1153.35 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 10240689
• Molecular Formula: C51H88N14O16
• Molecular Weight: 1153.35 g/mol
• Exact Mass: 1152.65
• IUPAC Name: (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O
• InChI: InChI=1S/C51H88N14O16/c1-9-27(6)41(51(80)81)64-46(75)31(15-18-36(54)66)60-47(76)34(23-25(2)3)59-38(68)24-56-42(71)28(7)58-45(74)32(17-20-39(69)70)61-49(78)40(26(4)5)63-48(77)35-14-12-22-65(35)50(79)33(16-19-37(55)67)62-43(72)29(8)57-44(73)30(53)13-10-11-21-52/h25-35,40-41H,9-24,52-53H2,1-8H3,(H2,54,66)(H2,55,67)(H,56,71)(H,57,73)(H,58,74)(H,59,68)(H,60,76)(H,61,78)(H,62,72)(H,63,77)(H,64,75)(H,69,70)(H,80,81)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,40-,41-/m0/s1
• InChIKey: CXOANRWJKXZINV-CTNCUOCGSA-N
• XLogP: -4.30
• TPSA: 495.03 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.35
LogP ≤ 5	-4.30
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid (CID 10240689) is (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

The InChIKey is CXOANRWJKXZINV-CTNCUOCGSA-N. The full InChI is InChI=1S/C51H88N14O16/c1-9-27(6)41(51(80)81)64-46(75)31(15-18-36(54)66)60-47(76)34(23-25(2)3)59-38(68)24-56-42(71)28(7)58-45(74)32(17-20-39(69)70)61-49(78)40(26(4)5)63-48(77)35-14-12-22-65(35)50(79)33(16-19-37(55)67)62-43(72)29(8)57-44(73)30(53)13-10-11-21-52/h25-35,40-41H,9-24,52-53H2,1-8H3,(H2,54,66)(H2,55,67)(H,56,71)(H,57,73)(H,58,74)(H,59,68)(H,60,76)(H,61,78)(H,62,72)(H,63,77)(H,64,75)(H,69,70)(H,80,81)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,40-,41-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 1153.35 g/mol, XLogP of -4.30, 38 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 10240689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).