2-[[(3S)-3-(iodoamino)-7-[[2-(sulfanylamino)acetyl]amino]hept-1-en-2-yl]amino]acetamide

C11H22IN5O2S — CID 118565450

IUPAC2-[[(3S)-3-(iodoamino)-7-[[2-(sulfanylamino)acetyl]amino]hept-1-en-2-yl]amino]acetamide
SMILESC=C(NCC(N)=O)[C@H](CCCCNC(=O)CNS)NI
InChIInChI=1S/C11H22IN5O2S/c1-8(15-6-10(13)18)9(17-12)4-2-3-5-14-11(19)7-16-20/h9,15-17,20H,1-7H2,(H2,13,18)(H,14,19)/t9-/m0/s1
InChIKeyCCTRBIVNCYWCLP-VIFPVBQESA-N
MW415.30 g/mol
LogP-0.40
Rot. Bonds12

About 2-[[(3S)-3-(iodoamino)-7-[[2-(sulfanylamino)acetyl]amino]hept-1-en-2-yl]amino]acetamide

2-[[(3S)-3-(iodoamino)-7-[[2-(sulfanylamino)acetyl]amino]hept-1-en-2-yl]amino]acetamide (PubChem CID 118565450) has the molecular formula C11H22IN5O2S and a molecular weight of 415.30 g/mol. Its IUPAC name is 2-[[(3S)-3-(iodoamino)-7-[[2-(sulfanylamino)acetyl]amino]hept-1-en-2-yl]amino]acetamide.

Molecular Properties

Compound Name2-[[(3S)-3-(iodoamino)-7-[[2-(sulfanylamino)acetyl]amino]hept-1-en-2-yl]amino]acetamide
PubChem CID118565450
Molecular FormulaC11H22IN5O2S
Molecular Weight415.30 g/mol
Exact Mass415.05
IUPAC Name2-[[(3S)-3-(iodoamino)-7-[[2-(sulfanylamino)acetyl]amino]hept-1-en-2-yl]amino]acetamide
SMILESC=C(NCC(N)=O)[C@H](CCCCNC(=O)CNS)NI
InChIInChI=1S/C11H22IN5O2S/c1-8(15-6-10(13)18)9(17-12)4-2-3-5-14-11(19)7-16-20/h9,15-17,20H,1-7H2,(H2,13,18)(H,14,19)/t9-/m0/s1
InChIKeyCCTRBIVNCYWCLP-VIFPVBQESA-N
XLogP-0.40
TPSA108.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.30
LogP ≤ 5-0.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(iodoamino)-7-[[2-(sulfanylamino)acetyl]amino]hept-1-en-2-yl]amino]acetamide?
The IUPAC name of 2-[[(3S)-3-(iodoamino)-7-[[2-(sulfanylamino)acetyl]amino]hept-1-en-2-yl]amino]acetamide (CID 118565450) is 2-[[(3S)-3-(iodoamino)-7-[[2-(sulfanylamino)acetyl]amino]hept-1-en-2-yl]amino]acetamide.
What is the SMILES notation for 2-[[(3S)-3-(iodoamino)-7-[[2-(sulfanylamino)acetyl]amino]hept-1-en-2-yl]amino]acetamide?
The canonical SMILES for 2-[[(3S)-3-(iodoamino)-7-[[2-(sulfanylamino)acetyl]amino]hept-1-en-2-yl]amino]acetamide is C=C(NCC(N)=O)[C@H](CCCCNC(=O)CNS)NI.
What is the InChIKey of 2-[[(3S)-3-(iodoamino)-7-[[2-(sulfanylamino)acetyl]amino]hept-1-en-2-yl]amino]acetamide?
The InChIKey is CCTRBIVNCYWCLP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22IN5O2S/c1-8(15-6-10(13)18)9(17-12)4-2-3-5-14-11(19)7-16-20/h9,15-17,20H,1-7H2,(H2,13,18)(H,14,19)/t9-/m0/s1.
What are the key properties of 2-[[(3S)-3-(iodoamino)-7-[[2-(sulfanylamino)acetyl]amino]hept-1-en-2-yl]amino]acetamide?
2-[[(3S)-3-(iodoamino)-7-[[2-(sulfanylamino)acetyl]amino]hept-1-en-2-yl]amino]acetamide has a molecular weight of 415.30 g/mol, XLogP of -0.40, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(iodoamino)-7-[[2-(sulfanylamino)acetyl]amino]hept-1-en-2-yl]amino]acetamide is sourced from PubChem (CID 118565450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).