(3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C47H70N12O19S — CID 145156550

About (3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 145156550) has the molecular formula C47H70N12O19S and a molecular weight of 1139.21 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 145156550
• Molecular Formula: C47H70N12O19S
• Molecular Weight: 1139.21 g/mol
• Exact Mass: 1138.46
• IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)O)C1=O)C(=O)N[C@@H](C)C(O)Nc1ccc(COC=O)cc1
• InChI: InChI=1S/C47H70N12O19S/c1-23(2)38(44(74)52-24(3)39(69)53-26-12-10-25(11-13-26)20-78-22-60)58-33(61)9-5-4-6-15-59-34(62)19-32(45(59)75)79-21-31(46(76)77)57-43(73)30(18-37(67)68)56-42(72)29(17-36(65)66)55-41(71)28(8-7-14-51-47(49)50)54-40(70)27(48)16-35(63)64/h10-13,22-24,27-32,38-39,53,69H,4-9,14-21,48H2,1-3H3,(H,52,74)(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,61)(H,63,64)(H,65,66)(H,67,68)(H,76,77)(H4,49,50,51)/t24-,27-,28-,29-,30-,31-,32?,38-,39?/m0/s1
• InChIKey: DBLKKVUQMRFPKJ-IPNWENPESA-N
• XLogP: -4.01
• TPSA: 510.16 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 38
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.21
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 145156550) is (3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)O)C1=O)C(=O)N[C@@H](C)C(O)Nc1ccc(COC=O)cc1.

What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is DBLKKVUQMRFPKJ-IPNWENPESA-N. The full InChI is InChI=1S/C47H70N12O19S/c1-23(2)38(44(74)52-24(3)39(69)53-26-12-10-25(11-13-26)20-78-22-60)58-33(61)9-5-4-6-15-59-34(62)19-32(45(59)75)79-21-31(46(76)77)57-43(73)30(18-37(67)68)56-42(72)29(17-36(65)66)55-41(71)28(8-7-14-51-47(49)50)54-40(70)27(48)16-35(63)64/h10-13,22-24,27-32,38-39,53,69H,4-9,14-21,48H2,1-3H3,(H,52,74)(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,61)(H,63,64)(H,65,66)(H,67,68)(H,76,77)(H4,49,50,51)/t24-,27-,28-,29-,30-,31-,32?,38-,39?/m0/s1.

What are the key properties of (3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1139.21 g/mol, XLogP of -4.01, 38 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-hydroxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145156550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).