(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(2-fluorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

C37H59FN12O8 — CID 70660676

IUPAC(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(2-fluorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@H](CCCN)NC1=O
InChIInChI=1S/C37H59FN12O8/c1-3-4-11-25(45-21(2)51)32(54)49-28-14-15-30(52)43-19-16-24(31(40)53)46-33(55)27(13-8-18-44-37(41)42)48-36(58)29(20-22-9-5-6-10-23(22)38)50-34(56)26(12-7-17-39)47-35(28)57/h5-6,9-10,24-29H,3-4,7-8,11-20,39H2,1-2H3,(H2,40,53)(H,43,52)(H,45,51)(H,46,55)(H,47,57)(H,48,58)(H,49,54)(H,50,56)(H4,41,42,44)/t24-,25-,26-,27-,28-,29+/m0/s1
InChIKeyXTLCOXOWXZHHQR-VEIVPZTASA-N
MW818.95 g/mol
LogP-2.93
Rot. Bonds16

About (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(2-fluorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(2-fluorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (PubChem CID 70660676) has the molecular formula C37H59FN12O8 and a molecular weight of 818.95 g/mol. Its IUPAC name is (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(2-fluorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

Molecular Properties

Compound Name(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(2-fluorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
PubChem CID70660676
Molecular FormulaC37H59FN12O8
Molecular Weight818.95 g/mol
Exact Mass818.46
IUPAC Name(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(2-fluorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@H](CCCN)NC1=O
InChIInChI=1S/C37H59FN12O8/c1-3-4-11-25(45-21(2)51)32(54)49-28-14-15-30(52)43-19-16-24(31(40)53)46-33(55)27(13-8-18-44-37(41)42)48-36(58)29(20-22-9-5-6-10-23(22)38)50-34(56)26(12-7-17-39)47-35(28)57/h5-6,9-10,24-29H,3-4,7-8,11-20,39H2,1-2H3,(H2,40,53)(H,43,52)(H,45,51)(H,46,55)(H,47,57)(H,48,58)(H,49,54)(H,50,56)(H4,41,42,44)/t24-,25-,26-,27-,28-,29+/m0/s1
InChIKeyXTLCOXOWXZHHQR-VEIVPZTASA-N
XLogP-2.93
TPSA337.21 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.95
LogP ≤ 5-2.93
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

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'}

Analyze (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(2-fluorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(2-fluorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
The IUPAC name of (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(2-fluorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (CID 70660676) is (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(2-fluorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.
What is the SMILES notation for (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(2-fluorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
The canonical SMILES for (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(2-fluorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@H](CCCN)NC1=O.
What is the InChIKey of (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(2-fluorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
The InChIKey is XTLCOXOWXZHHQR-VEIVPZTASA-N. The full InChI is InChI=1S/C37H59FN12O8/c1-3-4-11-25(45-21(2)51)32(54)49-28-14-15-30(52)43-19-16-24(31(40)53)46-33(55)27(13-8-18-44-37(41)42)48-36(58)29(20-22-9-5-6-10-23(22)38)50-34(56)26(12-7-17-39)47-35(28)57/h5-6,9-10,24-29H,3-4,7-8,11-20,39H2,1-2H3,(H2,40,53)(H,43,52)(H,45,51)(H,46,55)(H,47,57)(H,48,58)(H,49,54)(H,50,56)(H4,41,42,44)/t24-,25-,26-,27-,28-,29+/m0/s1.
What are the key properties of (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(2-fluorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(2-fluorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide has a molecular weight of 818.95 g/mol, XLogP of -2.93, 16 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(2-fluorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is sourced from PubChem (CID 70660676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).