2-[(1R,4S,7S,13S,16S,19S)-7-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-4-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-13-yl]acetic acid

About 2-[(1R,4S,7S,13S,16S,19S)-7-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-4-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-13-yl]acetic acid

2-[(1R,4S,7S,13S,16S,19S)-7-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-4-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-13-yl]acetic acid (PubChem CID 10841441) has the molecular formula C25H41N9O7S and a molecular weight of 611.73 g/mol. Its IUPAC name is 2-[(1R,4S,7S,13S,16S,19S)-7-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-4-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-13-yl]acetic acid.

Molecular Properties

Compound Name	2-[(1R,4S,7S,13S,16S,19S)-7-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-4-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-13-yl]acetic acid
PubChem CID	10841441
Molecular Formula	C25H41N9O7S
Molecular Weight	611.73 g/mol
Exact Mass	611.28
IUPAC Name	2-[(1R,4S,7S,13S,16S,19S)-7-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-4-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-13-yl]acetic acid
SMILES	CC(C)[C@@H]1NC(=O)[C@@H]2CS[C@H]3CC[C@@H](CN32)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChI	InChI=1S/C25H41N9O7S/c1-12(2)20-24(41)32-14(4-3-7-28-25(26)27)21(38)29-9-17(35)31-15(8-19(36)37)22(39)30-13-5-6-18-34(10-13)16(11-42-18)23(40)33-20/h12-16,18,20H,3-11H2,1-2H3,(H,29,38)(H,30,39)(H,31,35)(H,32,41)(H,33,40)(H,36,37)(H4,26,27,28)/t13-,14-,15-,16-,18-,20-/m0/s1
InChIKey	GMMADXSVGBBMDC-MMEQEAHYSA-N
XLogP	-3.22
TPSA	250.44 Å²
H-Bond Donors	8
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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 2-[(1R,4S,7S,13S,16S,19S)-7-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-4-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-13-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,7S,13S,16S,19S)-7-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-4-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-13-yl]acetic acid (CID 10841441) is 2-[(1R,4S,7S,13S,16S,19S)-7-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-4-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-13-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,7S,13S,16S,19S)-7-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-4-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-13-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,7S,13S,16S,19S)-7-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-4-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-13-yl]acetic acid is CC(C)[C@@H]1NC(=O)[C@@H]2CS[C@H]3CC[C@@H](CN32)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[(1R,4S,7S,13S,16S,19S)-7-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-4-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-13-yl]acetic acid?

The InChIKey is GMMADXSVGBBMDC-MMEQEAHYSA-N. The full InChI is InChI=1S/C25H41N9O7S/c1-12(2)20-24(41)32-14(4-3-7-28-25(26)27)21(38)29-9-17(35)31-15(8-19(36)37)22(39)30-13-5-6-18-34(10-13)16(11-42-18)23(40)33-20/h12-16,18,20H,3-11H2,1-2H3,(H,29,38)(H,30,39)(H,31,35)(H,32,41)(H,33,40)(H,36,37)(H4,26,27,28)/t13-,14-,15-,16-,18-,20-/m0/s1.

What are the key properties of 2-[(1R,4S,7S,13S,16S,19S)-7-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-4-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-13-yl]acetic acid?

2-[(1R,4S,7S,13S,16S,19S)-7-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-4-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-13-yl]acetic acid has a molecular weight of 611.73 g/mol, XLogP of -3.22, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,7S,13S,16S,19S)-7-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-4-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-13-yl]acetic acid is sourced from PubChem (CID 10841441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).