(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid

C55H82N16O20 — CID 122388859

About (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 122388859) has the molecular formula C55H82N16O20 and a molecular weight of 1287.35 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 122388859
• Molecular Formula: C55H82N16O20
• Molecular Weight: 1287.35 g/mol
• Exact Mass: 1286.59
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)N1C(=O)C2C3C=CC(C3)C2C1=O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C55H82N16O20/c1-25(2)16-32(69-51(88)35-9-7-15-70(35)39(75)23-63-55(91)71-52(89)43-28-10-11-29(18-28)44(43)53(71)90)46(83)61-22-38(74)66-33(17-26(3)4)50(87)64-27(5)45(82)60-20-36(72)59-21-37(73)65-31(12-13-40(76)77)49(86)67-30(8-6-14-58-54(56)57)48(85)68-34(19-41(78)79)47(84)62-24-42(80)81/h10-11,25-35,43-44H,6-9,12-24H2,1-5H3,(H,59,72)(H,60,82)(H,61,83)(H,62,84)(H,63,91)(H,64,87)(H,65,73)(H,66,74)(H,67,86)(H,68,85)(H,69,88)(H,76,77)(H,78,79)(H,80,81)(H4,56,57,58)/t27-,28?,29?,30-,31-,32-,33-,34-,35-,43?,44?/m0/s1
• InChIKey: UWCWFYCBISEGBR-DZSCHZDXSA-N
• XLogP: -6.54
• TPSA: 554.09 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.35
LogP ≤ 5	-6.54
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 122388859) is (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)N1C(=O)C2C3C=CC(C3)C2C1=O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is UWCWFYCBISEGBR-DZSCHZDXSA-N. The full InChI is InChI=1S/C55H82N16O20/c1-25(2)16-32(69-51(88)35-9-7-15-70(35)39(75)23-63-55(91)71-52(89)43-28-10-11-29(18-28)44(43)53(71)90)46(83)61-22-38(74)66-33(17-26(3)4)50(87)64-27(5)45(82)60-20-36(72)59-21-37(73)65-31(12-13-40(76)77)49(86)67-30(8-6-14-58-54(56)57)48(85)68-34(19-41(78)79)47(84)62-24-42(80)81/h10-11,25-35,43-44H,6-9,12-24H2,1-5H3,(H,59,72)(H,60,82)(H,61,83)(H,62,84)(H,63,91)(H,64,87)(H,65,73)(H,66,74)(H,67,86)(H,68,85)(H,69,88)(H,76,77)(H,78,79)(H,80,81)(H4,56,57,58)/t27-,28?,29?,30-,31-,32-,33-,34-,35-,43?,44?/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 1287.35 g/mol, XLogP of -6.54, 36 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 122388859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).