N-[2-[2-[2-[[(5S)-5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C20H32N5O7PS — CID 58587502

IUPACN-[2-[2-[2-[[(5S)-5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNCN[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C20H32N5O7PS/c21-14-24-15(20(30)33-34)3-1-2-7-22-17(27)13-32-12-11-31-10-8-23-16(26)6-9-25-18(28)4-5-19(25)29/h4-5,15,24H,1-3,6-14,21H2,(H,22,27)(H,23,26)/t15-/m0/s1
InChIKeyDJXXALAFVKOLAT-HNNXBMFYSA-N
MW517.55 g/mol
LogP-1.45
Rot. Bonds20

About N-[2-[2-[2-[[(5S)-5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[2-[2-[2-[[(5S)-5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 58587502) has the molecular formula C20H32N5O7PS and a molecular weight of 517.55 g/mol. Its IUPAC name is N-[2-[2-[2-[[(5S)-5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[[(5S)-5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID58587502
Molecular FormulaC20H32N5O7PS
Molecular Weight517.55 g/mol
Exact Mass517.18
IUPAC NameN-[2-[2-[2-[[(5S)-5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNCN[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C20H32N5O7PS/c21-14-24-15(20(30)33-34)3-1-2-7-22-17(27)13-32-12-11-31-10-8-23-16(26)6-9-25-18(28)4-5-19(25)29/h4-5,15,24H,1-3,6-14,21H2,(H,22,27)(H,23,26)/t15-/m0/s1
InChIKeyDJXXALAFVKOLAT-HNNXBMFYSA-N
XLogP-1.45
TPSA169.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[(5S)-5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-[2-[2-[2-[[(5S)-5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 58587502) is N-[2-[2-[2-[[(5S)-5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-[2-[2-[2-[[(5S)-5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-[2-[2-[2-[[(5S)-5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is NCN[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.
What is the InChIKey of N-[2-[2-[2-[[(5S)-5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is DJXXALAFVKOLAT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H32N5O7PS/c21-14-24-15(20(30)33-34)3-1-2-7-22-17(27)13-32-12-11-31-10-8-23-16(26)6-9-25-18(28)4-5-19(25)29/h4-5,15,24H,1-3,6-14,21H2,(H,22,27)(H,23,26)/t15-/m0/s1.
What are the key properties of N-[2-[2-[2-[[(5S)-5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-[2-[2-[2-[[(5S)-5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 517.55 g/mol, XLogP of -1.45, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[(5S)-5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 58587502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).