propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate

C22H28ClN3O5 — CID 170444898

IUPACpropan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate
SMILES[H]/N=C/C(=O)CCC[C@H](NC(=O)[C@H](Cc1c[nH]c2c(Cl)cccc12)OC)C(=O)OC(C)C
InChIInChI=1S/C22H28ClN3O5/c1-13(2)31-22(29)18(9-4-6-15(27)11-24)26-21(28)19(30-3)10-14-12-25-20-16(14)7-5-8-17(20)23/h5,7-8,11-13,18-19,24-25H,4,6,9-10H2,1-3H3,(H,26,28)/b24-11+/t18-,19-/m0/s1
InChIKeyTUXWHZBQKOIIAF-ACTAYPHLSA-N
MW449.94 g/mol
LogP3.20
Rot. Bonds12

About propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate

propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate (PubChem CID 170444898) has the molecular formula C22H28ClN3O5 and a molecular weight of 449.94 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate
PubChem CID170444898
Molecular FormulaC22H28ClN3O5
Molecular Weight449.94 g/mol
Exact Mass449.17
IUPAC Namepropan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate
SMILES[H]/N=C/C(=O)CCC[C@H](NC(=O)[C@H](Cc1c[nH]c2c(Cl)cccc12)OC)C(=O)OC(C)C
InChIInChI=1S/C22H28ClN3O5/c1-13(2)31-22(29)18(9-4-6-15(27)11-24)26-21(28)19(30-3)10-14-12-25-20-16(14)7-5-8-17(20)23/h5,7-8,11-13,18-19,24-25H,4,6,9-10H2,1-3H3,(H,26,28)/b24-11+/t18-,19-/m0/s1
InChIKeyTUXWHZBQKOIIAF-ACTAYPHLSA-N
XLogP3.20
TPSA121.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-[[(2S)-3-(7-fluoro-1H-indol-3-yl)-2-propan-2-yloxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015817
(E)-imino-[(5S)-5-[[(2S)-2-methoxy-3-(7-methoxy-1H-indol-3-yl)propanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 170532614
propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015308
propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate
CID 167015206
propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015168
(2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436535
propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167000183
propan-2-yl (2S)-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167014869
dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate
CID 167000157
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxypentanoyl]amino]-5-oxohexanoate
CID 167014874
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate
CID 167014856
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
CID 170445453

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate (CID 170444898) is propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate is [H]/N=C/C(=O)CCC[C@H](NC(=O)[C@H](Cc1c[nH]c2c(Cl)cccc12)OC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate?
The InChIKey is TUXWHZBQKOIIAF-ACTAYPHLSA-N. The full InChI is InChI=1S/C22H28ClN3O5/c1-13(2)31-22(29)18(9-4-6-15(27)11-24)26-21(28)19(30-3)10-14-12-25-20-16(14)7-5-8-17(20)23/h5,7-8,11-13,18-19,24-25H,4,6,9-10H2,1-3H3,(H,26,28)/b24-11+/t18-,19-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate?
propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate has a molecular weight of 449.94 g/mol, XLogP of 3.20, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate is sourced from PubChem (CID 170444898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).