(2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide

C29H30N6O4 — CID 139688088

IUPAC(2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide
SMILESC[C@H](N)C(=O)NCC(=O)C(N)CCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C29H30N6O4/c1-16(30)27(37)32-13-24(36)21(31)11-12-35-15-20(18-8-4-6-10-23(18)35)26-25(28(38)33-29(26)39)19-14-34(2)22-9-5-3-7-17(19)22/h3-10,14-16,21H,11-13,30-31H2,1-2H3,(H,32,37)(H,33,38,39)/t16-,21?/m0/s1
InChIKeyNOULWMNVXRLRRK-BJQOMGFOSA-N
MW526.60 g/mol
LogP1.45
Rot. Bonds9

About (2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide

(2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide (PubChem CID 139688088) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide
PubChem CID139688088
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Name(2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide
SMILESC[C@H](N)C(=O)NCC(=O)C(N)CCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C29H30N6O4/c1-16(30)27(37)32-13-24(36)21(31)11-12-35-15-20(18-8-4-6-10-23(18)35)26-25(28(38)33-29(26)39)19-14-34(2)22-9-5-3-7-17(19)22/h3-10,14-16,21H,11-13,30-31H2,1-2H3,(H,32,37)(H,33,38,39)/t16-,21?/m0/s1
InChIKeyNOULWMNVXRLRRK-BJQOMGFOSA-N
XLogP1.45
TPSA154.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide (CID 139688088) is (2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide is C[C@H](N)C(=O)NCC(=O)C(N)CCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of (2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide?
The InChIKey is NOULWMNVXRLRRK-BJQOMGFOSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-16(30)27(37)32-13-24(36)21(31)11-12-35-15-20(18-8-4-6-10-23(18)35)26-25(28(38)33-29(26)39)19-14-34(2)22-9-5-3-7-17(19)22/h3-10,14-16,21H,11-13,30-31H2,1-2H3,(H,32,37)(H,33,38,39)/t16-,21?/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide?
(2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide has a molecular weight of 526.60 g/mol, XLogP of 1.45, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-amino-5-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]-2-oxopentyl]propanamide is sourced from PubChem (CID 139688088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).