(2S)-N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(ethylamino)-3-oxopropyl]phenyl]-2-(hydroxymethyl)morpholine-4-carboxamide

C28H32ClN9O6 — CID 164978384

About (2S)-N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(ethylamino)-3-oxopropyl]phenyl]-2-(hydroxymethyl)morpholine-4-carboxamide

(2S)-N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(ethylamino)-3-oxopropyl]phenyl]-2-(hydroxymethyl)morpholine-4-carboxamide (PubChem CID 164978384) has the molecular formula C28H32ClN9O6 and a molecular weight of 626.07 g/mol. Its IUPAC name is (2S)-N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(ethylamino)-3-oxopropyl]phenyl]-2-(hydroxymethyl)morpholine-4-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(ethylamino)-3-oxopropyl]phenyl]-2-(hydroxymethyl)morpholine-4-carboxamide
• PubChem CID: 164978384
• Molecular Formula: C28H32ClN9O6
• Molecular Weight: 626.07 g/mol
• Exact Mass: 625.22
• IUPAC Name: (2S)-N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(ethylamino)-3-oxopropyl]phenyl]-2-(hydroxymethyl)morpholine-4-carboxamide
• SMILES: CCNC(=O)[C@H](Cc1ccc(NC(=O)N2CCO[C@H](CO)C2)cc1)N1CCN(c2cc(Cl)ccc2-n2cnnn2)C(=O)C1=O
• InChI: InChI=1S/C28H32ClN9O6/c1-2-30-25(40)24(13-18-3-6-20(7-4-18)32-28(43)35-11-12-44-21(15-35)16-39)37-10-9-36(26(41)27(37)42)23-14-19(29)5-8-22(23)38-17-31-33-34-38/h3-8,14,17,21,24,39H,2,9-13,15-16H2,1H3,(H,30,40)(H,32,43)/t21-,24-/m0/s1
• InChIKey: FCRBFUXFNUWNLP-URXFXBBRSA-N
• XLogP: 0.46
• TPSA: 175.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.07
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(ethylamino)-3-oxopropyl]phenyl]-2-(hydroxymethyl)morpholine-4-carboxamide?

The IUPAC name of (2S)-N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(ethylamino)-3-oxopropyl]phenyl]-2-(hydroxymethyl)morpholine-4-carboxamide (CID 164978384) is (2S)-N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(ethylamino)-3-oxopropyl]phenyl]-2-(hydroxymethyl)morpholine-4-carboxamide.

What is the SMILES notation for (2S)-N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(ethylamino)-3-oxopropyl]phenyl]-2-(hydroxymethyl)morpholine-4-carboxamide?

The canonical SMILES for (2S)-N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(ethylamino)-3-oxopropyl]phenyl]-2-(hydroxymethyl)morpholine-4-carboxamide is CCNC(=O)[C@H](Cc1ccc(NC(=O)N2CCO[C@H](CO)C2)cc1)N1CCN(c2cc(Cl)ccc2-n2cnnn2)C(=O)C1=O.

What is the InChIKey of (2S)-N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(ethylamino)-3-oxopropyl]phenyl]-2-(hydroxymethyl)morpholine-4-carboxamide?

The InChIKey is FCRBFUXFNUWNLP-URXFXBBRSA-N. The full InChI is InChI=1S/C28H32ClN9O6/c1-2-30-25(40)24(13-18-3-6-20(7-4-18)32-28(43)35-11-12-44-21(15-35)16-39)37-10-9-36(26(41)27(37)42)23-14-19(29)5-8-22(23)38-17-31-33-34-38/h3-8,14,17,21,24,39H,2,9-13,15-16H2,1H3,(H,30,40)(H,32,43)/t21-,24-/m0/s1.

What are the key properties of (2S)-N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(ethylamino)-3-oxopropyl]phenyl]-2-(hydroxymethyl)morpholine-4-carboxamide?

(2S)-N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(ethylamino)-3-oxopropyl]phenyl]-2-(hydroxymethyl)morpholine-4-carboxamide has a molecular weight of 626.07 g/mol, XLogP of 0.46, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-(ethylamino)-3-oxopropyl]phenyl]-2-(hydroxymethyl)morpholine-4-carboxamide is sourced from PubChem (CID 164978384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).