[N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

C26H49N7O9 — CID 21308366

IUPAC[N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
SMILESC[C@H](CCNCCCCNC(=O)[C@H](CO)NC(=O)CCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)NC(=O)O
InChIInChI=1S/C26H49N7O9/c1-18(30-23(37)38)12-16-27-13-9-10-14-28-21(36)19(17-34)31-20(35)11-7-5-6-8-15-29-22(32-24(39)40)33-25(41)42-26(2,3)4/h18-19,27,30,34H,5-17H2,1-4H3,(H,28,36)(H,31,35)(H,37,38)(H,39,40)(H2,29,32,33,41)/t18-,19+/m1/s1
InChIKeyMDLOYUMMHYSKSX-MOPGFXCFSA-N
MW603.72 g/mol
LogP1.09
Rot. Bonds19

About [N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

[N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 21308366) has the molecular formula C26H49N7O9 and a molecular weight of 603.72 g/mol. Its IUPAC name is [N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

Compound Name[N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
PubChem CID21308366
Molecular FormulaC26H49N7O9
Molecular Weight603.72 g/mol
Exact Mass603.36
IUPAC Name[N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
SMILESC[C@H](CCNCCCCNC(=O)[C@H](CO)NC(=O)CCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)NC(=O)O
InChIInChI=1S/C26H49N7O9/c1-18(30-23(37)38)12-16-27-13-9-10-14-28-21(36)19(17-34)31-20(35)11-7-5-6-8-15-29-22(32-24(39)40)33-25(41)42-26(2,3)4/h18-19,27,30,34H,5-17H2,1-4H3,(H,28,36)(H,31,35)(H,37,38)(H,39,40)(H2,29,32,33,41)/t18-,19+/m1/s1
InChIKeyMDLOYUMMHYSKSX-MOPGFXCFSA-N
XLogP1.09
TPSA239.81 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 51.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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 [N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The IUPAC name of [N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 21308366) is [N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.
What is the SMILES notation for [N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The canonical SMILES for [N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is C[C@H](CCNCCCCNC(=O)[C@H](CO)NC(=O)CCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)NC(=O)O.
What is the InChIKey of [N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The InChIKey is MDLOYUMMHYSKSX-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H49N7O9/c1-18(30-23(37)38)12-16-27-13-9-10-14-28-21(36)19(17-34)31-20(35)11-7-5-6-8-15-29-22(32-24(39)40)33-25(41)42-26(2,3)4/h18-19,27,30,34H,5-17H2,1-4H3,(H,28,36)(H,31,35)(H,37,38)(H,39,40)(H2,29,32,33,41)/t18-,19+/m1/s1.
What are the key properties of [N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
[N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 603.72 g/mol, XLogP of 1.09, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 21308366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).