(2R)-3-[2-[2-[2-[2-[3-[[1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid

C40H68N10O13S — CID 146536105

About (2R)-3-[2-[2-[2-[2-[3-[[1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid

(2R)-3-[2-[2-[2-[2-[3-[[1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid (PubChem CID 146536105) has the molecular formula C40H68N10O13S and a molecular weight of 929.11 g/mol. Its IUPAC name is (2R)-3-[2-[2-[2-[2-[3-[[1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-3-[2-[2-[2-[2-[3-[[1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid
• PubChem CID: 146536105
• Molecular Formula: C40H68N10O13S
• Molecular Weight: 929.11 g/mol
• Exact Mass: 928.47
• IUPAC Name: (2R)-3-[2-[2-[2-[2-[3-[[1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid
• SMILES: CNC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCn1c(CN(C)NC)cc2ccccc21)C(C)C
• InChI: InChI=1S/C40H68N10O13S/c1-28(2)36(39(55)47-31(37(53)42-3)10-8-14-45-40(41)56)48-35(52)13-17-60-19-21-62-23-24-63-22-20-61-18-15-44-38(54)32(27-64(57,58)59)46-34(51)12-16-50-30(26-49(5)43-4)25-29-9-6-7-11-33(29)50/h6-7,9,11,25,28,31-32,36,43H,8,10,12-24,26-27H2,1-5H3,(H,42,53)(H,44,54)(H,46,51)(H,47,55)(H,48,52)(H3,41,45,56)(H,57,58,59)/t31-,32-,36?/m0/s1
• InChIKey: GSPIFCMVMVUYMO-GVDSCWFCSA-N
• XLogP: -1.64
• TPSA: 312.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.11
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[2-[2-[2-[3-[[1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid?

The IUPAC name of (2R)-3-[2-[2-[2-[2-[3-[[1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid (CID 146536105) is (2R)-3-[2-[2-[2-[2-[3-[[1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid.

What is the SMILES notation for (2R)-3-[2-[2-[2-[2-[3-[[1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid?

The canonical SMILES for (2R)-3-[2-[2-[2-[2-[3-[[1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid is CNC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCn1c(CN(C)NC)cc2ccccc21)C(C)C.

What is the InChIKey of (2R)-3-[2-[2-[2-[2-[3-[[1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid?

The InChIKey is GSPIFCMVMVUYMO-GVDSCWFCSA-N. The full InChI is InChI=1S/C40H68N10O13S/c1-28(2)36(39(55)47-31(37(53)42-3)10-8-14-45-40(41)56)48-35(52)13-17-60-19-21-62-23-24-63-22-20-61-18-15-44-38(54)32(27-64(57,58)59)46-34(51)12-16-50-30(26-49(5)43-4)25-29-9-6-7-11-33(29)50/h6-7,9,11,25,28,31-32,36,43H,8,10,12-24,26-27H2,1-5H3,(H,42,53)(H,44,54)(H,46,51)(H,47,55)(H,48,52)(H3,41,45,56)(H,57,58,59)/t31-,32-,36?/m0/s1.

What are the key properties of (2R)-3-[2-[2-[2-[2-[3-[[1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid?

(2R)-3-[2-[2-[2-[2-[3-[[1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid has a molecular weight of 929.11 g/mol, XLogP of -1.64, 34 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[2-[2-[2-[2-[3-[[1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 146536105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).