(3S,8S,11R,14S)-11-[3-(diaminomethylideneamino)propyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-14-[(5R)-5-methoxycarbonyl-7-oxooct-2-enyl]-2,10,13,16-tetraoxo-1,9,15-triazabicyclo[15.3.0]icosane-8-carboxylic acid

C47H61N7O11 — CID 152979549

IUPAC(3S,8S,11R,14S)-11-[3-(diaminomethylideneamino)propyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-14-[(5R)-5-methoxycarbonyl-7-oxooct-2-enyl]-2,10,13,16-tetraoxo-1,9,15-triazabicyclo[15.3.0]icosane-8-carboxylic acid
SMILESCOC(=O)[C@H](CC=CC[C@@H]1NC(=O)C2CCCN2C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CCCC[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)CC1=O)CC(C)=O
InChIInChI=1S/C47H61N7O11/c1-28(55)25-30(45(62)64-2)13-3-8-19-36-40(56)26-29(14-11-23-50-46(48)49)41(57)52-38(44(60)61)21-10-9-20-37(43(59)54-24-12-22-39(54)42(58)51-36)53-47(63)65-27-35-33-17-6-4-15-31(33)32-16-5-7-18-34(32)35/h3-8,15-18,29-30,35-39H,9-14,19-27H2,1-2H3,(H,51,58)(H,52,57)(H,53,63)(H,60,61)(H4,48,49,50)/t29-,30-,36+,37+,38+,39?/m1/s1
InChIKeyUUCGCLXLRNAFIX-TYBPGHMTSA-N
MW900.04 g/mol
LogP3.25
Rot. Bonds15

About (3S,8S,11R,14S)-11-[3-(diaminomethylideneamino)propyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-14-[(5R)-5-methoxycarbonyl-7-oxooct-2-enyl]-2,10,13,16-tetraoxo-1,9,15-triazabicyclo[15.3.0]icosane-8-carboxylic acid

(3S,8S,11R,14S)-11-[3-(diaminomethylideneamino)propyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-14-[(5R)-5-methoxycarbonyl-7-oxooct-2-enyl]-2,10,13,16-tetraoxo-1,9,15-triazabicyclo[15.3.0]icosane-8-carboxylic acid (PubChem CID 152979549) has the molecular formula C47H61N7O11 and a molecular weight of 900.04 g/mol. Its IUPAC name is (3S,8S,11R,14S)-11-[3-(diaminomethylideneamino)propyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-14-[(5R)-5-methoxycarbonyl-7-oxooct-2-enyl]-2,10,13,16-tetraoxo-1,9,15-triazabicyclo[15.3.0]icosane-8-carboxylic acid.

Molecular Properties

Compound Name(3S,8S,11R,14S)-11-[3-(diaminomethylideneamino)propyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-14-[(5R)-5-methoxycarbonyl-7-oxooct-2-enyl]-2,10,13,16-tetraoxo-1,9,15-triazabicyclo[15.3.0]icosane-8-carboxylic acid
PubChem CID152979549
Molecular FormulaC47H61N7O11
Molecular Weight900.04 g/mol
Exact Mass899.44
IUPAC Name(3S,8S,11R,14S)-11-[3-(diaminomethylideneamino)propyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-14-[(5R)-5-methoxycarbonyl-7-oxooct-2-enyl]-2,10,13,16-tetraoxo-1,9,15-triazabicyclo[15.3.0]icosane-8-carboxylic acid
SMILESCOC(=O)[C@H](CC=CC[C@@H]1NC(=O)C2CCCN2C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CCCC[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)CC1=O)CC(C)=O
InChIInChI=1S/C47H61N7O11/c1-28(55)25-30(45(62)64-2)13-3-8-19-36-40(56)26-29(14-11-23-50-46(48)49)41(57)52-38(44(60)61)21-10-9-20-37(43(59)54-24-12-22-39(54)42(58)51-36)53-47(63)65-27-35-33-17-6-4-15-31(33)32-16-5-7-18-34(32)35/h3-8,15-18,29-30,35-39H,9-14,19-27H2,1-2H3,(H,51,58)(H,52,57)(H,53,63)(H,60,61)(H4,48,49,50)/t29-,30-,36+,37+,38+,39?/m1/s1
InChIKeyUUCGCLXLRNAFIX-TYBPGHMTSA-N
XLogP3.25
TPSA278.98 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.04
LogP ≤ 53.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,11R,14S)-11-[3-(diaminomethylideneamino)propyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-14-[(5R)-5-methoxycarbonyl-7-oxooct-2-enyl]-2,10,13,16-tetraoxo-1,9,15-triazabicyclo[15.3.0]icosane-8-carboxylic acid?
The IUPAC name of (3S,8S,11R,14S)-11-[3-(diaminomethylideneamino)propyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-14-[(5R)-5-methoxycarbonyl-7-oxooct-2-enyl]-2,10,13,16-tetraoxo-1,9,15-triazabicyclo[15.3.0]icosane-8-carboxylic acid (CID 152979549) is (3S,8S,11R,14S)-11-[3-(diaminomethylideneamino)propyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-14-[(5R)-5-methoxycarbonyl-7-oxooct-2-enyl]-2,10,13,16-tetraoxo-1,9,15-triazabicyclo[15.3.0]icosane-8-carboxylic acid.
What is the SMILES notation for (3S,8S,11R,14S)-11-[3-(diaminomethylideneamino)propyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-14-[(5R)-5-methoxycarbonyl-7-oxooct-2-enyl]-2,10,13,16-tetraoxo-1,9,15-triazabicyclo[15.3.0]icosane-8-carboxylic acid?
The canonical SMILES for (3S,8S,11R,14S)-11-[3-(diaminomethylideneamino)propyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-14-[(5R)-5-methoxycarbonyl-7-oxooct-2-enyl]-2,10,13,16-tetraoxo-1,9,15-triazabicyclo[15.3.0]icosane-8-carboxylic acid is COC(=O)[C@H](CC=CC[C@@H]1NC(=O)C2CCCN2C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CCCC[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)CC1=O)CC(C)=O.
What is the InChIKey of (3S,8S,11R,14S)-11-[3-(diaminomethylideneamino)propyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-14-[(5R)-5-methoxycarbonyl-7-oxooct-2-enyl]-2,10,13,16-tetraoxo-1,9,15-triazabicyclo[15.3.0]icosane-8-carboxylic acid?
The InChIKey is UUCGCLXLRNAFIX-TYBPGHMTSA-N. The full InChI is InChI=1S/C47H61N7O11/c1-28(55)25-30(45(62)64-2)13-3-8-19-36-40(56)26-29(14-11-23-50-46(48)49)41(57)52-38(44(60)61)21-10-9-20-37(43(59)54-24-12-22-39(54)42(58)51-36)53-47(63)65-27-35-33-17-6-4-15-31(33)32-16-5-7-18-34(32)35/h3-8,15-18,29-30,35-39H,9-14,19-27H2,1-2H3,(H,51,58)(H,52,57)(H,53,63)(H,60,61)(H4,48,49,50)/t29-,30-,36+,37+,38+,39?/m1/s1.
What are the key properties of (3S,8S,11R,14S)-11-[3-(diaminomethylideneamino)propyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-14-[(5R)-5-methoxycarbonyl-7-oxooct-2-enyl]-2,10,13,16-tetraoxo-1,9,15-triazabicyclo[15.3.0]icosane-8-carboxylic acid?
(3S,8S,11R,14S)-11-[3-(diaminomethylideneamino)propyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-14-[(5R)-5-methoxycarbonyl-7-oxooct-2-enyl]-2,10,13,16-tetraoxo-1,9,15-triazabicyclo[15.3.0]icosane-8-carboxylic acid has a molecular weight of 900.04 g/mol, XLogP of 3.25, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,11R,14S)-11-[3-(diaminomethylideneamino)propyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-14-[(5R)-5-methoxycarbonyl-7-oxooct-2-enyl]-2,10,13,16-tetraoxo-1,9,15-triazabicyclo[15.3.0]icosane-8-carboxylic acid is sourced from PubChem (CID 152979549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).