(4S)-5-[2-[2-[3-[[2-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid

C43H63N11O12 — CID 146227904

About (4S)-5-[2-[2-[3-[[2-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid

(4S)-5-[2-[2-[3-[[2-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid (PubChem CID 146227904) has the molecular formula C43H63N11O12 and a molecular weight of 926.04 g/mol. Its IUPAC name is (4S)-5-[2-[2-[3-[[2-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[2-[2-[3-[[2-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 146227904
• Molecular Formula: C43H63N11O12
• Molecular Weight: 926.04 g/mol
• Exact Mass: 925.47
• IUPAC Name: (4S)-5-[2-[2-[3-[[2-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid
• SMILES: CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)CCOCCOCCNC(=O)[C@H](CCC(=O)O)NC(=O)CCn2c(CN(C)NC)cc3ccccc32)cc1
• InChI: InChI=1S/C43H63N11O12/c1-45-43(63)66-28-29-10-12-31(13-11-29)50-41(61)33(8-6-18-48-42(44)62)52-38(57)26-49-36(55)17-21-64-23-24-65-22-19-47-40(60)34(14-15-39(58)59)51-37(56)16-20-54-32(27-53(3)46-2)25-30-7-4-5-9-35(30)54/h4-5,7,9-13,25,33-34,46H,6,8,14-24,26-28H2,1-3H3,(H,45,63)(H,47,60)(H,49,55)(H,50,61)(H,51,56)(H,52,57)(H,58,59)(H3,44,48,62)/t33-,34-/m0/s1
• InChIKey: KSSGENFHPOPCLB-HEVIKAOCSA-N
• XLogP: 0.03
• TPSA: 314.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.04
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[2-[3-[[2-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[2-[2-[3-[[2-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid (CID 146227904) is (4S)-5-[2-[2-[3-[[2-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[2-[2-[3-[[2-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[2-[2-[3-[[2-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid is CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)CCOCCOCCNC(=O)[C@H](CCC(=O)O)NC(=O)CCn2c(CN(C)NC)cc3ccccc32)cc1.

What is the InChIKey of (4S)-5-[2-[2-[3-[[2-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?

The InChIKey is KSSGENFHPOPCLB-HEVIKAOCSA-N. The full InChI is InChI=1S/C43H63N11O12/c1-45-43(63)66-28-29-10-12-31(13-11-29)50-41(61)33(8-6-18-48-42(44)62)52-38(57)26-49-36(55)17-21-64-23-24-65-22-19-47-40(60)34(14-15-39(58)59)51-37(56)16-20-54-32(27-53(3)46-2)25-30-7-4-5-9-35(30)54/h4-5,7,9-13,25,33-34,46H,6,8,14-24,26-28H2,1-3H3,(H,45,63)(H,47,60)(H,49,55)(H,50,61)(H,51,56)(H,52,57)(H,58,59)(H3,44,48,62)/t33-,34-/m0/s1.

What are the key properties of (4S)-5-[2-[2-[3-[[2-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?

(4S)-5-[2-[2-[3-[[2-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid has a molecular weight of 926.04 g/mol, XLogP of 0.03, 31 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[2-[2-[3-[[2-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 146227904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).