2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C51H74N14O16S — CID 130434558

About 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 130434558) has the molecular formula C51H74N14O16S and a molecular weight of 1171.30 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 130434558
• Molecular Formula: C51H74N14O16S
• Molecular Weight: 1171.30 g/mol
• Exact Mass: 1170.51
• IUPAC Name: 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C51H74N14O16S/c52-50(53)54-15-3-5-36-46(78)56-25-40(67)58-39(24-41(68)69)49(81)61-38(23-32-8-12-35(66)13-9-32)48(80)60-37(47(79)59-36)4-1-2-14-55-51(82)57-33-10-6-31(7-11-33)22-34-26-64(29-44(74)75)19-18-62(27-42(70)71)16-17-63(28-43(72)73)20-21-65(34)30-45(76)77/h6-13,34,36-39,66H,1-5,14-30H2,(H,56,78)(H,58,67)(H,59,79)(H,60,80)(H,61,81)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H4,52,53,54)(H2,55,57,82)/t34?,36-,37-,38+,39-/m0/s1
• InChIKey: FHUCVXMOHUMIGT-TWPQLDLASA-N
• XLogP: -3.84
• TPSA: 453.65 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.30
LogP ≤ 5	-3.84
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 130434558) is 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is FHUCVXMOHUMIGT-TWPQLDLASA-N. The full InChI is InChI=1S/C51H74N14O16S/c52-50(53)54-15-3-5-36-46(78)56-25-40(67)58-39(24-41(68)69)49(81)61-38(23-32-8-12-35(66)13-9-32)48(80)60-37(47(79)59-36)4-1-2-14-55-51(82)57-33-10-6-31(7-11-33)22-34-26-64(29-44(74)75)19-18-62(27-42(70)71)16-17-63(28-43(72)73)20-21-65(34)30-45(76)77/h6-13,34,36-39,66H,1-5,14-30H2,(H,56,78)(H,58,67)(H,59,79)(H,60,80)(H,61,81)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H4,52,53,54)(H2,55,57,82)/t34?,36-,37-,38+,39-/m0/s1.

What are the key properties of 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1171.30 g/mol, XLogP of -3.84, 24 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-8-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 130434558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).