(4S)-5-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C50H76N14O18 — CID 175779694

About (4S)-5-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

(4S)-5-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 175779694) has the molecular formula C50H76N14O18 and a molecular weight of 1161.24 g/mol. Its IUPAC name is (4S)-5-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 175779694
• Molecular Formula: C50H76N14O18
• Molecular Weight: 1161.24 g/mol
• Exact Mass: 1160.55
• IUPAC Name: (4S)-5-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C50H76N14O18/c1-25(2)42(49(80)63-35(50(81)82)19-26-22-55-29-11-4-3-9-27(26)29)64-48(79)33(20-36(54)65)59-38(67)24-56-44(75)31(13-15-39(68)69)58-37(66)23-57-45(76)34(21-41(72)73)62-47(78)32(14-16-40(70)71)61-46(77)30(12-6-8-18-52)60-43(74)28(53)10-5-7-17-51/h3-4,9,11,22,25,28,30-35,42,55H,5-8,10,12-21,23-24,51-53H2,1-2H3,(H2,54,65)(H,56,75)(H,57,76)(H,58,66)(H,59,67)(H,60,74)(H,61,77)(H,62,78)(H,63,80)(H,64,79)(H,68,69)(H,70,71)(H,72,73)(H,81,82)/t28-,30-,31-,32-,33-,34-,35-,42-/m0/s1
• InChIKey: JTFRCPACHSEHDB-UCSHDUJBSA-N
• XLogP: -5.26
• TPSA: 548.04 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.24
LogP ≤ 5	-5.26
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 175779694) is (4S)-5-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (4S)-5-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is JTFRCPACHSEHDB-UCSHDUJBSA-N. The full InChI is InChI=1S/C50H76N14O18/c1-25(2)42(49(80)63-35(50(81)82)19-26-22-55-29-11-4-3-9-27(26)29)64-48(79)33(20-36(54)65)59-38(67)24-56-44(75)31(13-15-39(68)69)58-37(66)23-57-45(76)34(21-41(72)73)62-47(78)32(14-16-40(70)71)61-46(77)30(12-6-8-18-52)60-43(74)28(53)10-5-7-17-51/h3-4,9,11,22,25,28,30-35,42,55H,5-8,10,12-21,23-24,51-53H2,1-2H3,(H2,54,65)(H,56,75)(H,57,76)(H,58,66)(H,59,67)(H,60,74)(H,61,77)(H,62,78)(H,63,80)(H,64,79)(H,68,69)(H,70,71)(H,72,73)(H,81,82)/t28-,30-,31-,32-,33-,34-,35-,42-/m0/s1.

What are the key properties of (4S)-5-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

(4S)-5-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 1161.24 g/mol, XLogP of -5.26, 40 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175779694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).