(2S)-2-[[2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide

C18H29N7O7 — CID 90997816

IUPAC(2S)-2-[[2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide
SMILESCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIInChI=1S/C18H29N7O7/c1-9(26)23-11(7-14(20)28)18(32)25-6-2-3-12(25)17(31)22-8-15(29)24-10(16(21)30)4-5-13(19)27/h10-12H,2-8H2,1H3,(H2,19,27)(H2,20,28)(H2,21,30)(H,22,31)(H,23,26)(H,24,29)/t10-,11-,12-/m0/s1
InChIKeyZKXMQHNDDJFCGL-SRVKXCTJSA-N
MW455.47 g/mol
LogP-4.29
Rot. Bonds12

About (2S)-2-[[2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide

(2S)-2-[[2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide (PubChem CID 90997816) has the molecular formula C18H29N7O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide
PubChem CID90997816
Molecular FormulaC18H29N7O7
Molecular Weight455.47 g/mol
Exact Mass455.21
IUPAC Name(2S)-2-[[2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide
SMILESCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIInChI=1S/C18H29N7O7/c1-9(26)23-11(7-14(20)28)18(32)25-6-2-3-12(25)17(31)22-8-15(29)24-10(16(21)30)4-5-13(19)27/h10-12H,2-8H2,1H3,(H2,19,27)(H2,20,28)(H2,21,30)(H,22,31)(H,23,26)(H,24,29)/t10-,11-,12-/m0/s1
InChIKeyZKXMQHNDDJFCGL-SRVKXCTJSA-N
XLogP-4.29
TPSA236.88 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 5-4.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide?
The IUPAC name of (2S)-2-[[2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide (CID 90997816) is (2S)-2-[[2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide?
The canonical SMILES for (2S)-2-[[2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide is CC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide?
The InChIKey is ZKXMQHNDDJFCGL-SRVKXCTJSA-N. The full InChI is InChI=1S/C18H29N7O7/c1-9(26)23-11(7-14(20)28)18(32)25-6-2-3-12(25)17(31)22-8-15(29)24-10(16(21)30)4-5-13(19)27/h10-12H,2-8H2,1H3,(H2,19,27)(H2,20,28)(H2,21,30)(H,22,31)(H,23,26)(H,24,29)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide?
(2S)-2-[[2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide has a molecular weight of 455.47 g/mol, XLogP of -4.29, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanediamide is sourced from PubChem (CID 90997816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).