2-[(2R,5S,11S,14R)-14-benzyl-2-[4-[[2-[1-[2-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid

C48H71N13O15S — CID 157208684

About 2-[(2R,5S,11S,14R)-14-benzyl-2-[4-[[2-[1-[2-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid

2-[(2R,5S,11S,14R)-14-benzyl-2-[4-[[2-[1-[2-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid (PubChem CID 157208684) has the molecular formula C48H71N13O15S and a molecular weight of 1102.24 g/mol. Its IUPAC name is 2-[(2R,5S,11S,14R)-14-benzyl-2-[4-[[2-[1-[2-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,5S,11S,14R)-14-benzyl-2-[4-[[2-[1-[2-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
• PubChem CID: 157208684
• Molecular Formula: C48H71N13O15S
• Molecular Weight: 1102.24 g/mol
• Exact Mass: 1101.49
• IUPAC Name: 2-[(2R,5S,11S,14R)-14-benzyl-2-[4-[[2-[1-[2-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@@H](CCCCNC(=O)CSC2CC(=O)N(CCNC(=O)CN3CCN(COC=O)CCN(CC(=O)O)CC3)C2=O)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C48H71N13O15S/c49-48(50)53-12-6-10-33-45(73)54-25-38(64)55-35(23-42(68)69)36(63)22-32(21-31-7-2-1-3-8-31)44(72)56-34(46(74)57-33)9-4-5-11-51-40(66)28-77-37-24-41(67)61(47(37)75)14-13-52-39(65)26-58-15-16-59(27-43(70)71)18-20-60(19-17-58)29-76-30-62/h1-3,7-8,30,32-35,37H,4-6,9-29H2,(H,51,66)(H,52,65)(H,54,73)(H,55,64)(H,56,72)(H,57,74)(H,68,69)(H,70,71)(H4,49,50,53)/t32-,33+,34-,35+,37?/m1/s1
• InChIKey: IPNARLDERPBEJQ-FUPJOUKCSA-N
• XLogP: -4.68
• TPSA: 404.07 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.24
LogP ≤ 5	-4.68
H-Bond Donors ≤ 5	10
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 2-[(2R,5S,11S,14R)-14-benzyl-2-[4-[[2-[1-[2-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?

The IUPAC name of 2-[(2R,5S,11S,14R)-14-benzyl-2-[4-[[2-[1-[2-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid (CID 157208684) is 2-[(2R,5S,11S,14R)-14-benzyl-2-[4-[[2-[1-[2-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid.

What is the SMILES notation for 2-[(2R,5S,11S,14R)-14-benzyl-2-[4-[[2-[1-[2-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?

The canonical SMILES for 2-[(2R,5S,11S,14R)-14-benzyl-2-[4-[[2-[1-[2-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid is NC(N)=NCCC[C@@H]1NC(=O)[C@@H](CCCCNC(=O)CSC2CC(=O)N(CCNC(=O)CN3CCN(COC=O)CCN(CC(=O)O)CC3)C2=O)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2R,5S,11S,14R)-14-benzyl-2-[4-[[2-[1-[2-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?

The InChIKey is IPNARLDERPBEJQ-FUPJOUKCSA-N. The full InChI is InChI=1S/C48H71N13O15S/c49-48(50)53-12-6-10-33-45(73)54-25-38(64)55-35(23-42(68)69)36(63)22-32(21-31-7-2-1-3-8-31)44(72)56-34(46(74)57-33)9-4-5-11-51-40(66)28-77-37-24-41(67)61(47(37)75)14-13-52-39(65)26-58-15-16-59(27-43(70)71)18-20-60(19-17-58)29-76-30-62/h1-3,7-8,30,32-35,37H,4-6,9-29H2,(H,51,66)(H,52,65)(H,54,73)(H,55,64)(H,56,72)(H,57,74)(H,68,69)(H,70,71)(H4,49,50,53)/t32-,33+,34-,35+,37?/m1/s1.

What are the key properties of 2-[(2R,5S,11S,14R)-14-benzyl-2-[4-[[2-[1-[2-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?

2-[(2R,5S,11S,14R)-14-benzyl-2-[4-[[2-[1-[2-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid has a molecular weight of 1102.24 g/mol, XLogP of -4.68, 26 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S,11S,14R)-14-benzyl-2-[4-[[2-[1-[2-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid is sourced from PubChem (CID 157208684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).