(2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide

C20H34N6O7 — CID 58587500

IUPAC(2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
SMILESNCN[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C20H34N6O7/c21-14-25-15(20(22)31)3-1-2-7-23-17(28)13-33-12-11-32-10-8-24-16(27)6-9-26-18(29)4-5-19(26)30/h4-5,15,25H,1-3,6-14,21H2,(H2,22,31)(H,23,28)(H,24,27)/t15-/m0/s1
InChIKeyDYRBRTGZNRAVNN-HNNXBMFYSA-N
MW470.53 g/mol
LogP-2.90
Rot. Bonds19

About (2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide

(2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide (PubChem CID 58587500) has the molecular formula C20H34N6O7 and a molecular weight of 470.53 g/mol. Its IUPAC name is (2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
PubChem CID58587500
Molecular FormulaC20H34N6O7
Molecular Weight470.53 g/mol
Exact Mass470.25
IUPAC Name(2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
SMILESNCN[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C20H34N6O7/c21-14-25-15(20(22)31)3-1-2-7-23-17(28)13-33-12-11-32-10-8-24-16(27)6-9-26-18(29)4-5-19(26)30/h4-5,15,25H,1-3,6-14,21H2,(H2,22,31)(H,23,28)(H,24,27)/t15-/m0/s1
InChIKeyDYRBRTGZNRAVNN-HNNXBMFYSA-N
XLogP-2.90
TPSA195.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 5-2.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide
CID 20710716
6-[[2-[2-[2-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(methylamino)hexanamide
CID 20710719
2-Amino-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
CID 23558127
N-[2-[2-[2-[(5-amino-6-oxo-6-thiophosphorosohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 23558131
6-[[2-[2-[2-[3-(3-Ethyl-2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(methylamino)hexanamide
CID 57617183
N-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 57801988
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide
CID 58587499
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
N-[2-[2-[2-[[(5S)-5-amino-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 58587504
2-(Aminomethyl)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
CID 58932749
N-[2-[2-[2-[[5-(aminomethylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 58932764
2-(Aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
CID 58932771

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
The IUPAC name of (2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide (CID 58587500) is (2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
The canonical SMILES for (2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide is NCN[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.
What is the InChIKey of (2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
The InChIKey is DYRBRTGZNRAVNN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H34N6O7/c21-14-25-15(20(22)31)3-1-2-7-23-17(28)13-33-12-11-32-10-8-24-16(27)6-9-26-18(29)4-5-19(26)30/h4-5,15,25H,1-3,6-14,21H2,(H2,22,31)(H,23,28)(H,24,27)/t15-/m0/s1.
What are the key properties of (2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
(2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide has a molecular weight of 470.53 g/mol, XLogP of -2.90, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethylamino)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide is sourced from PubChem (CID 58587500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).