(2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid

C28H36N6O12 — CID 118483296

IUPAC(2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)N(C)[C@@H](C)C(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C28H36N6O12/c1-17(27(43)44)29(3)19(35)11-15-33(25(41)9-13-31-21(37)5-6-22(31)38)34(16-12-20(36)30(4)18(2)28(45)46)26(42)10-14-32-23(39)7-8-24(32)40/h5-8,17-18H,9-16H2,1-4H3,(H,43,44)(H,45,46)/t17-,18-/m0/s1
InChIKeyYHZGIONJTKLYQL-ROUUACIJSA-N
MW648.63 g/mol
LogP-2.17
Rot. Bonds16

About (2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid

(2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid (PubChem CID 118483296) has the molecular formula C28H36N6O12 and a molecular weight of 648.63 g/mol. Its IUPAC name is (2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid
PubChem CID118483296
Molecular FormulaC28H36N6O12
Molecular Weight648.63 g/mol
Exact Mass648.24
IUPAC Name(2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)N(C)[C@@H](C)C(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C28H36N6O12/c1-17(27(43)44)29(3)19(35)11-15-33(25(41)9-13-31-21(37)5-6-22(31)38)34(16-12-20(36)30(4)18(2)28(45)46)26(42)10-14-32-23(39)7-8-24(32)40/h5-8,17-18H,9-16H2,1-4H3,(H,43,44)(H,45,46)/t17-,18-/m0/s1
InChIKeyYHZGIONJTKLYQL-ROUUACIJSA-N
XLogP-2.17
TPSA230.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.63
LogP ≤ 5-2.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid with MolForge

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Related Compounds

2-(2,5-Dioxopyrrol-1-yl)propanoic acid;3-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 89906921
2-[4,7-Bis(carboxymethyl)-10-[2-[(2,5-dioxopyrrol-1-yl)-ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 117970059
3-[[2-Carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
CID 118483293
3-[[Carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid
CID 155088917
(2R)-2-(2,5-dioxopyrrol-1-yl)butanoic acid
CID 157509396

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid (CID 118483296) is (2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)N(C)[C@@H](C)C(=O)O)C(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of (2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid?
The InChIKey is YHZGIONJTKLYQL-ROUUACIJSA-N. The full InChI is InChI=1S/C28H36N6O12/c1-17(27(43)44)29(3)19(35)11-15-33(25(41)9-13-31-21(37)5-6-22(31)38)34(16-12-20(36)30(4)18(2)28(45)46)26(42)10-14-32-23(39)7-8-24(32)40/h5-8,17-18H,9-16H2,1-4H3,(H,43,44)(H,45,46)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid?
(2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid has a molecular weight of 648.63 g/mol, XLogP of -2.17, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[[3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 118483296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).