(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanamide

C22H35N5O8 — CID 121313364

IUPAC(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanamide
SMILESCC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)COCCOCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C22H35N5O8/c1-14(2)20(21(32)25-16(15(3)28)5-4-8-24-22(23)33)26-17(29)13-35-12-11-34-10-9-27-18(30)6-7-19(27)31/h6-7,14,16,20H,4-5,8-13H2,1-3H3,(H,25,32)(H,26,29)(H3,23,24,33)/t16-,20-/m0/s1
InChIKeyPHGREORGNQTHNE-JXFKEZNVSA-N
MW497.55 g/mol
LogP-1.39
Rot. Bonds17

About (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanamide

(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanamide (PubChem CID 121313364) has the molecular formula C22H35N5O8 and a molecular weight of 497.55 g/mol. Its IUPAC name is (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanamide
PubChem CID121313364
Molecular FormulaC22H35N5O8
Molecular Weight497.55 g/mol
Exact Mass497.25
IUPAC Name(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanamide
SMILESCC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)COCCOCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C22H35N5O8/c1-14(2)20(21(32)25-16(15(3)28)5-4-8-24-22(23)33)26-17(29)13-35-12-11-34-10-9-27-18(30)6-7-19(27)31/h6-7,14,16,20H,4-5,8-13H2,1-3H3,(H,25,32)(H,26,29)(H3,23,24,33)/t16-,20-/m0/s1
InChIKeyPHGREORGNQTHNE-JXFKEZNVSA-N
XLogP-1.39
TPSA186.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanamide (CID 121313364) is (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanamide is CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)COCCOCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanamide?
The InChIKey is PHGREORGNQTHNE-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H35N5O8/c1-14(2)20(21(32)25-16(15(3)28)5-4-8-24-22(23)33)26-17(29)13-35-12-11-34-10-9-27-18(30)6-7-19(27)31/h6-7,14,16,20H,4-5,8-13H2,1-3H3,(H,25,32)(H,26,29)(H3,23,24,33)/t16-,20-/m0/s1.
What are the key properties of (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanamide?
(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanamide has a molecular weight of 497.55 g/mol, XLogP of -1.39, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 121313364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).