4-[[1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[4-formamido-1-[4-(methoxymethyl)phenyl]butyl]carbamoyl]-7-methyloctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid;formamide;methanamine;2-methylpropanal

C55H95N13O17S — CID 169106192

About 4-[[1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[4-formamido-1-[4-(methoxymethyl)phenyl]butyl]carbamoyl]-7-methyloctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid;formamide;methanamine;2-methylpropanal

4-[[1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[4-formamido-1-[4-(methoxymethyl)phenyl]butyl]carbamoyl]-7-methyloctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid;formamide;methanamine;2-methylpropanal (PubChem CID 169106192) has the molecular formula C55H95N13O17S and a molecular weight of 1242.51 g/mol. Its IUPAC name is 4-[[1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[4-formamido-1-[4-(methoxymethyl)phenyl]butyl]carbamoyl]-7-methyloctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid;formamide;methanamine;2-methylpropanal.

Molecular Properties

• Compound Name: 4-[[1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[4-formamido-1-[4-(methoxymethyl)phenyl]butyl]carbamoyl]-7-methyloctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid;formamide;methanamine;2-methylpropanal
• PubChem CID: 169106192
• Molecular Formula: C55H95N13O17S
• Molecular Weight: 1242.51 g/mol
• Exact Mass: 1241.67
• IUPAC Name: 4-[[1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[4-formamido-1-[4-(methoxymethyl)phenyl]butyl]carbamoyl]-7-methyloctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid;formamide;methanamine;2-methylpropanal
• SMILES: CC(C)C=O.CN.COCc1ccc(C(CCCNC=O)NC(=O)C(CCCCCN2C(=O)CC(SCC(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN=C(N)N)NC(=O)C(CC(=O)O)NC(C)C)C(=O)O)C2=O)C(C)C)cc1.NC=O.NC=O
• InChI: InChI=1S/C48H76N10O14S.C4H8O.2CH3NO.CH5N/c1-28(2)32(42(65)54-33(14-11-19-51-27-59)31-17-15-30(16-18-31)25-72-5)12-7-6-10-21-58-39(60)24-38(46(58)69)73-26-37(47(70)71)57-45(68)36(23-41(63)64)56-43(66)34(13-8-9-20-52-48(49)50)55-44(67)35(22-40(61)62)53-29(3)4;1-4(2)3-5;2*2-1-3;1-2/h15-18,27-29,32-38,53H,6-14,19-26H2,1-5H3,(H,51,59)(H,54,65)(H,55,67)(H,56,66)(H,57,68)(H,61,62)(H,63,64)(H,70,71)(H4,49,50,52);3-4H,1-2H3;2*1H,(H2,2,3);2H2,1H3
• InChIKey: IFYSBPDPPYHIBX-UHFFFAOYSA-N
• XLogP: -0.87
• TPSA: 509.71 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.51
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[4-formamido-1-[4-(methoxymethyl)phenyl]butyl]carbamoyl]-7-methyloctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid;formamide;methanamine;2-methylpropanal?

The IUPAC name of 4-[[1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[4-formamido-1-[4-(methoxymethyl)phenyl]butyl]carbamoyl]-7-methyloctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid;formamide;methanamine;2-methylpropanal (CID 169106192) is 4-[[1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[4-formamido-1-[4-(methoxymethyl)phenyl]butyl]carbamoyl]-7-methyloctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid;formamide;methanamine;2-methylpropanal.

What is the SMILES notation for 4-[[1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[4-formamido-1-[4-(methoxymethyl)phenyl]butyl]carbamoyl]-7-methyloctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid;formamide;methanamine;2-methylpropanal?

The canonical SMILES for 4-[[1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[4-formamido-1-[4-(methoxymethyl)phenyl]butyl]carbamoyl]-7-methyloctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid;formamide;methanamine;2-methylpropanal is CC(C)C=O.CN.COCc1ccc(C(CCCNC=O)NC(=O)C(CCCCCN2C(=O)CC(SCC(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN=C(N)N)NC(=O)C(CC(=O)O)NC(C)C)C(=O)O)C2=O)C(C)C)cc1.NC=O.NC=O.

What is the InChIKey of 4-[[1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[4-formamido-1-[4-(methoxymethyl)phenyl]butyl]carbamoyl]-7-methyloctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid;formamide;methanamine;2-methylpropanal?

The InChIKey is IFYSBPDPPYHIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H76N10O14S.C4H8O.2CH3NO.CH5N/c1-28(2)32(42(65)54-33(14-11-19-51-27-59)31-17-15-30(16-18-31)25-72-5)12-7-6-10-21-58-39(60)24-38(46(58)69)73-26-37(47(70)71)57-45(68)36(23-41(63)64)56-43(66)34(13-8-9-20-52-48(49)50)55-44(67)35(22-40(61)62)53-29(3)4;1-4(2)3-5;2*2-1-3;1-2/h15-18,27-29,32-38,53H,6-14,19-26H2,1-5H3,(H,51,59)(H,54,65)(H,55,67)(H,56,66)(H,57,68)(H,61,62)(H,63,64)(H,70,71)(H4,49,50,52);3-4H,1-2H3;2*1H,(H2,2,3);2H2,1H3.

What are the key properties of 4-[[1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[4-formamido-1-[4-(methoxymethyl)phenyl]butyl]carbamoyl]-7-methyloctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid;formamide;methanamine;2-methylpropanal?

4-[[1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[4-formamido-1-[4-(methoxymethyl)phenyl]butyl]carbamoyl]-7-methyloctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid;formamide;methanamine;2-methylpropanal has a molecular weight of 1242.51 g/mol, XLogP of -0.87, 39 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[4-formamido-1-[4-(methoxymethyl)phenyl]butyl]carbamoyl]-7-methyloctyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid;formamide;methanamine;2-methylpropanal is sourced from PubChem (CID 169106192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).