5-[[2-[(2S)-2-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-2-[2-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]pentanoic acid

C48H78N14O19 — CID 89234070

About 5-[[2-[(2S)-2-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-2-[2-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]pentanoic acid

5-[[2-[(2S)-2-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-2-[2-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]pentanoic acid (PubChem CID 89234070) has the molecular formula C48H78N14O19 and a molecular weight of 1155.23 g/mol. Its IUPAC name is 5-[[2-[(2S)-2-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-2-[2-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[2-[(2S)-2-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-2-[2-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]pentanoic acid
• PubChem CID: 89234070
• Molecular Formula: C48H78N14O19
• Molecular Weight: 1155.23 g/mol
• Exact Mass: 1154.56
• IUPAC Name: 5-[[2-[(2S)-2-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-2-[2-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]pentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1c1c(NCCCC(NCCN(CC=O)CCN(CCN(C)CC(=O)O)CC(=O)O)C(=O)O)c(=O)c1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C48H78N14O19/c1-27(2)21-30(42(74)58-32(26-64)44(76)56-29(47(80)81)8-5-11-53-48(49)50)57-43(75)31(22-35(66)67)55-34(65)23-54-45(77)33-9-6-13-62(33)39-38(40(72)41(39)73)52-10-4-7-28(46(78)79)51-12-14-60(19-20-63)17-18-61(25-37(70)71)16-15-59(3)24-36(68)69/h20,27-33,51-52,64H,4-19,21-26H2,1-3H3,(H,54,77)(H,55,65)(H,56,76)(H,57,75)(H,58,74)(H,66,67)(H,68,69)(H,70,71)(H,78,79)(H,80,81)(H4,49,50,53)/t28?,29-,30-,31-,32-,33-/m0/s1
• InChIKey: ISCOUSPNBIQQKV-OJQIDIMHSA-N
• XLogP: -6.90
• TPSA: 504.86 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 43
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.23
LogP ≤ 5	-6.90
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 5-[[2-[(2S)-2-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-2-[2-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]pentanoic acid?

The IUPAC name of 5-[[2-[(2S)-2-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-2-[2-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]pentanoic acid (CID 89234070) is 5-[[2-[(2S)-2-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-2-[2-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]pentanoic acid.

What is the SMILES notation for 5-[[2-[(2S)-2-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-2-[2-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]pentanoic acid?

The canonical SMILES for 5-[[2-[(2S)-2-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-2-[2-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]pentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1c1c(NCCCC(NCCN(CC=O)CCN(CCN(C)CC(=O)O)CC(=O)O)C(=O)O)c(=O)c1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of 5-[[2-[(2S)-2-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-2-[2-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]pentanoic acid?

The InChIKey is ISCOUSPNBIQQKV-OJQIDIMHSA-N. The full InChI is InChI=1S/C48H78N14O19/c1-27(2)21-30(42(74)58-32(26-64)44(76)56-29(47(80)81)8-5-11-53-48(49)50)57-43(75)31(22-35(66)67)55-34(65)23-54-45(77)33-9-6-13-62(33)39-38(40(72)41(39)73)52-10-4-7-28(46(78)79)51-12-14-60(19-20-63)17-18-61(25-37(70)71)16-15-59(3)24-36(68)69/h20,27-33,51-52,64H,4-19,21-26H2,1-3H3,(H,54,77)(H,55,65)(H,56,76)(H,57,75)(H,58,74)(H,66,67)(H,68,69)(H,70,71)(H,78,79)(H,80,81)(H4,49,50,53)/t28?,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of 5-[[2-[(2S)-2-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-2-[2-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]pentanoic acid?

5-[[2-[(2S)-2-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-2-[2-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]pentanoic acid has a molecular weight of 1155.23 g/mol, XLogP of -6.90, 43 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(2S)-2-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-2-[2-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]pentanoic acid is sourced from PubChem (CID 89234070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).