1-[2-[[3-amino-2-[[[1-[4-amino-2-[2-[[2-[[2-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-carbamimidamidoacetyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]propanoyl]amino]-4-methylpentanoyl]-N-[1-[[1-[[1-[[1-[(1-amino-1-oxohexan-2-yl)-methylamino]-1-hydroxyhexan-2-yl]-methylamino]-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C93H135N23O20S — CID 134213851

About 1-[2-[[3-amino-2-[[[1-[4-amino-2-[2-[[2-[[2-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-carbamimidamidoacetyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]propanoyl]amino]-4-methylpentanoyl]-N-[1-[[1-[[1-[[1-[(1-amino-1-oxohexan-2-yl)-methylamino]-1-hydroxyhexan-2-yl]-methylamino]-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

1-[2-[[3-amino-2-[[[1-[4-amino-2-[2-[[2-[[2-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-carbamimidamidoacetyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]propanoyl]amino]-4-methylpentanoyl]-N-[1-[[1-[[1-[[1-[(1-amino-1-oxohexan-2-yl)-methylamino]-1-hydroxyhexan-2-yl]-methylamino]-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 134213851) has the molecular formula C93H135N23O20S and a molecular weight of 1927.31 g/mol. Its IUPAC name is 1-[2-[[3-amino-2-[[[1-[4-amino-2-[2-[[2-[[2-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-carbamimidamidoacetyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]propanoyl]amino]-4-methylpentanoyl]-N-[1-[[1-[[1-[[1-[(1-amino-1-oxohexan-2-yl)-methylamino]-1-hydroxyhexan-2-yl]-methylamino]-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[3-amino-2-[[[1-[4-amino-2-[2-[[2-[[2-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-carbamimidamidoacetyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]propanoyl]amino]-4-methylpentanoyl]-N-[1-[[1-[[1-[[1-[(1-amino-1-oxohexan-2-yl)-methylamino]-1-hydroxyhexan-2-yl]-methylamino]-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 134213851
• Molecular Formula: C93H135N23O20S
• Molecular Weight: 1927.31 g/mol
• Exact Mass: 1926.00
• IUPAC Name: 1-[2-[[3-amino-2-[[[1-[4-amino-2-[2-[[2-[[2-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-carbamimidamidoacetyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]propanoyl]amino]-4-methylpentanoyl]-N-[1-[[1-[[1-[[1-[(1-amino-1-oxohexan-2-yl)-methylamino]-1-hydroxyhexan-2-yl]-methylamino]-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)NCC(=O)NC(CSCC(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)C(C)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(O)NC(CN)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1c(-c2ccc(OCC)cc2)[nH]c2ccccc12)C(=O)N(C)C(CCCC)C(O)N(C)C(CCCC)C(N)=O)C(=O)NCC(N)=O
• InChI: InChI=1S/C93H135N23O20S/c1-10-13-25-71(80(97)123)113(8)92(135)74(26-14-11-2)114(9)89(132)66(42-60-59-22-16-18-24-62(59)105-79(60)54-31-35-57(36-32-54)136-12-3)109-85(128)69(48-117)111-83(126)63(41-55-45-100-61-23-17-15-21-58(55)61)106-86(129)72-27-19-37-115(72)90(133)64(39-51(4)5)108-84(127)68(44-94)110-87(130)73-28-20-38-116(73)91(134)67(43-75(95)119)107-81(124)52(6)112(7)88(131)65(40-53-29-33-56(118)34-30-53)103-78(122)50-137-49-70(82(125)101-46-76(96)120)104-77(121)47-102-93(98)99/h15-18,21-24,29-36,45,51-52,63-74,87,92,100,105,110,117-118,130,135H,10-14,19-20,25-28,37-44,46-50,94H2,1-9H3,(H2,95,119)(H2,96,120)(H2,97,123)(H,101,125)(H,103,122)(H,104,121)(H,106,129)(H,107,124)(H,108,127)(H,109,128)(H,111,126)(H4,98,99,102)
• InChIKey: FJMMSALIBOGIAJ-UHFFFAOYSA-N
• XLogP: -2.05
• TPSA: 668.23 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 25
• Rotatable Bonds: 55
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1927.31
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-amino-2-[[[1-[4-amino-2-[2-[[2-[[2-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-carbamimidamidoacetyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]propanoyl]amino]-4-methylpentanoyl]-N-[1-[[1-[[1-[[1-[(1-amino-1-oxohexan-2-yl)-methylamino]-1-hydroxyhexan-2-yl]-methylamino]-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[3-amino-2-[[[1-[4-amino-2-[2-[[2-[[2-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-carbamimidamidoacetyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]propanoyl]amino]-4-methylpentanoyl]-N-[1-[[1-[[1-[[1-[(1-amino-1-oxohexan-2-yl)-methylamino]-1-hydroxyhexan-2-yl]-methylamino]-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 134213851) is 1-[2-[[3-amino-2-[[[1-[4-amino-2-[2-[[2-[[2-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-carbamimidamidoacetyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]propanoyl]amino]-4-methylpentanoyl]-N-[1-[[1-[[1-[[1-[(1-amino-1-oxohexan-2-yl)-methylamino]-1-hydroxyhexan-2-yl]-methylamino]-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[3-amino-2-[[[1-[4-amino-2-[2-[[2-[[2-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-carbamimidamidoacetyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]propanoyl]amino]-4-methylpentanoyl]-N-[1-[[1-[[1-[[1-[(1-amino-1-oxohexan-2-yl)-methylamino]-1-hydroxyhexan-2-yl]-methylamino]-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[3-amino-2-[[[1-[4-amino-2-[2-[[2-[[2-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-carbamimidamidoacetyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]propanoyl]amino]-4-methylpentanoyl]-N-[1-[[1-[[1-[[1-[(1-amino-1-oxohexan-2-yl)-methylamino]-1-hydroxyhexan-2-yl]-methylamino]-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is [H]/N=C(\N)NCC(=O)NC(CSCC(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)C(C)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(O)NC(CN)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1c(-c2ccc(OCC)cc2)[nH]c2ccccc12)C(=O)N(C)C(CCCC)C(O)N(C)C(CCCC)C(N)=O)C(=O)NCC(N)=O.

What is the InChIKey of 1-[2-[[3-amino-2-[[[1-[4-amino-2-[2-[[2-[[2-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-carbamimidamidoacetyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]propanoyl]amino]-4-methylpentanoyl]-N-[1-[[1-[[1-[[1-[(1-amino-1-oxohexan-2-yl)-methylamino]-1-hydroxyhexan-2-yl]-methylamino]-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is FJMMSALIBOGIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H135N23O20S/c1-10-13-25-71(80(97)123)113(8)92(135)74(26-14-11-2)114(9)89(132)66(42-60-59-22-16-18-24-62(59)105-79(60)54-31-35-57(36-32-54)136-12-3)109-85(128)69(48-117)111-83(126)63(41-55-45-100-61-23-17-15-21-58(55)61)106-86(129)72-27-19-37-115(72)90(133)64(39-51(4)5)108-84(127)68(44-94)110-87(130)73-28-20-38-116(73)91(134)67(43-75(95)119)107-81(124)52(6)112(7)88(131)65(40-53-29-33-56(118)34-30-53)103-78(122)50-137-49-70(82(125)101-46-76(96)120)104-77(121)47-102-93(98)99/h15-18,21-24,29-36,45,51-52,63-74,87,92,100,105,110,117-118,130,135H,10-14,19-20,25-28,37-44,46-50,94H2,1-9H3,(H2,95,119)(H2,96,120)(H2,97,123)(H,101,125)(H,103,122)(H,104,121)(H,106,129)(H,107,124)(H,108,127)(H,109,128)(H,111,126)(H4,98,99,102).

What are the key properties of 1-[2-[[3-amino-2-[[[1-[4-amino-2-[2-[[2-[[2-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-carbamimidamidoacetyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]propanoyl]amino]-4-methylpentanoyl]-N-[1-[[1-[[1-[[1-[(1-amino-1-oxohexan-2-yl)-methylamino]-1-hydroxyhexan-2-yl]-methylamino]-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

1-[2-[[3-amino-2-[[[1-[4-amino-2-[2-[[2-[[2-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-carbamimidamidoacetyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]propanoyl]amino]-4-methylpentanoyl]-N-[1-[[1-[[1-[[1-[(1-amino-1-oxohexan-2-yl)-methylamino]-1-hydroxyhexan-2-yl]-methylamino]-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1927.31 g/mol, XLogP of -2.05, 55 rotatable bonds, 22 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-amino-2-[[[1-[4-amino-2-[2-[[2-[[2-[3-[(2-amino-2-oxoethyl)amino]-2-[(2-carbamimidamidoacetyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-hydroxymethyl]amino]propanoyl]amino]-4-methylpentanoyl]-N-[1-[[1-[[1-[[1-[(1-amino-1-oxohexan-2-yl)-methylamino]-1-hydroxyhexan-2-yl]-methylamino]-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134213851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).