3-[(6S,9S,12S,18S,21S,24S,27S)-18-(4-aminobutyl)-21-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-6-yl]propanamide

About 3-[(6S,9S,12S,18S,21S,24S,27S)-18-(4-aminobutyl)-21-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-6-yl]propanamide

3-[(6S,9S,12S,18S,21S,24S,27S)-18-(4-aminobutyl)-21-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-6-yl]propanamide (PubChem CID 10191330) has the molecular formula C41H67N15O9 and a molecular weight of 914.08 g/mol. Its IUPAC name is 3-[(6S,9S,12S,18S,21S,24S,27S)-18-(4-aminobutyl)-21-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-6-yl]propanamide.

Molecular Properties

Compound Name	3-[(6S,9S,12S,18S,21S,24S,27S)-18-(4-aminobutyl)-21-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-6-yl]propanamide
PubChem CID	10191330
Molecular Formula	C41H67N15O9
Molecular Weight	914.08 g/mol
Exact Mass	913.52
IUPAC Name	3-[(6S,9S,12S,18S,21S,24S,27S)-18-(4-aminobutyl)-21-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-6-yl]propanamide
SMILES	CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChI	InChI=1S/C41H67N15O9/c1-3-23(2)33-39(64)52-27(9-4-5-15-42)40(65)56-18-8-12-30(56)38(63)53-28(19-24-20-46-22-49-24)36(61)50-26(13-14-31(43)57)34(59)48-21-32(58)55-17-7-11-29(55)37(62)51-25(35(60)54-33)10-6-16-47-41(44)45/h20,22-23,25-30,33H,3-19,21,42H2,1-2H3,(H2,43,57)(H,46,49)(H,48,59)(H,50,61)(H,51,62)(H,52,64)(H,53,63)(H,54,60)(H4,44,45,47)/t23-,25-,26-,27-,28-,29-,30-,33-/m0/s1
InChIKey	PYXFZZUCUIVCGA-LNPRCKDKSA-N
XLogP	-4.02
TPSA	377.41 Å²
H-Bond Donors	11
H-Bond Acceptors	12
Rotatable Bonds	15
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.08
LogP ≤ 5	-4.02
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(6S,9S,12S,18S,21S,24S,27S)-18-(4-aminobutyl)-21-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-6-yl]propanamide?

The IUPAC name of 3-[(6S,9S,12S,18S,21S,24S,27S)-18-(4-aminobutyl)-21-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-6-yl]propanamide (CID 10191330) is 3-[(6S,9S,12S,18S,21S,24S,27S)-18-(4-aminobutyl)-21-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-6-yl]propanamide.

What is the SMILES notation for 3-[(6S,9S,12S,18S,21S,24S,27S)-18-(4-aminobutyl)-21-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-6-yl]propanamide?

The canonical SMILES for 3-[(6S,9S,12S,18S,21S,24S,27S)-18-(4-aminobutyl)-21-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-6-yl]propanamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O.

What is the InChIKey of 3-[(6S,9S,12S,18S,21S,24S,27S)-18-(4-aminobutyl)-21-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-6-yl]propanamide?

The InChIKey is PYXFZZUCUIVCGA-LNPRCKDKSA-N. The full InChI is InChI=1S/C41H67N15O9/c1-3-23(2)33-39(64)52-27(9-4-5-15-42)40(65)56-18-8-12-30(56)38(63)53-28(19-24-20-46-22-49-24)36(61)50-26(13-14-31(43)57)34(59)48-21-32(58)55-17-7-11-29(55)37(62)51-25(35(60)54-33)10-6-16-47-41(44)45/h20,22-23,25-30,33H,3-19,21,42H2,1-2H3,(H2,43,57)(H,46,49)(H,48,59)(H,50,61)(H,51,62)(H,52,64)(H,53,63)(H,54,60)(H4,44,45,47)/t23-,25-,26-,27-,28-,29-,30-,33-/m0/s1.

What are the key properties of 3-[(6S,9S,12S,18S,21S,24S,27S)-18-(4-aminobutyl)-21-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-6-yl]propanamide?

Where does this data come from?

All data for 3-[(6S,9S,12S,18S,21S,24S,27S)-18-(4-aminobutyl)-21-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-6-yl]propanamide is sourced from PubChem (CID 10191330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).