2-amino-N-[(2R)-1-[[(1S)-1-(ethylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

C28H35N7O3 — CID 11016748

IUPAC2-amino-N-[(2R)-1-[[(1S)-1-(ethylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCCNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIInChI=1S/C28H35N7O3/c1-4-30-27(38)35-24(14-18-16-32-22-12-8-6-10-20(18)22)34-25(36)23(33-26(37)28(2,3)29)13-17-15-31-21-11-7-5-9-19(17)21/h5-12,15-16,23-24,31-32H,4,13-14,29H2,1-3H3,(H,33,37)(H,34,36)(H2,30,35,38)/t23-,24+/m1/s1
InChIKeyXJLWNWRUORDXMW-RPWUZVMVSA-N
MW517.63 g/mol
LogP2.42
Rot. Bonds10

About 2-amino-N-[(2R)-1-[[(1S)-1-(ethylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-1-[[(1S)-1-(ethylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 11016748) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[[(1S)-1-(ethylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-1-[[(1S)-1-(ethylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID11016748
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name2-amino-N-[(2R)-1-[[(1S)-1-(ethylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCCNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIInChI=1S/C28H35N7O3/c1-4-30-27(38)35-24(14-18-16-32-22-12-8-6-10-20(18)22)34-25(36)23(33-26(37)28(2,3)29)13-17-15-31-21-11-7-5-9-19(17)21/h5-12,15-16,23-24,31-32H,4,13-14,29H2,1-3H3,(H,33,37)(H,34,36)(H2,30,35,38)/t23-,24+/m1/s1
InChIKeyXJLWNWRUORDXMW-RPWUZVMVSA-N
XLogP2.42
TPSA156.93 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 52.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[[(1S)-1-(ethylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(2R)-1-[[(1S)-1-(ethylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide (CID 11016748) is 2-amino-N-[(2R)-1-[[(1S)-1-(ethylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(2R)-1-[[(1S)-1-(ethylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(2R)-1-[[(1S)-1-(ethylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide is CCNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N.
What is the InChIKey of 2-amino-N-[(2R)-1-[[(1S)-1-(ethylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is XJLWNWRUORDXMW-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-4-30-27(38)35-24(14-18-16-32-22-12-8-6-10-20(18)22)34-25(36)23(33-26(37)28(2,3)29)13-17-15-31-21-11-7-5-9-19(17)21/h5-12,15-16,23-24,31-32H,4,13-14,29H2,1-3H3,(H,33,37)(H,34,36)(H2,30,35,38)/t23-,24+/m1/s1.
What are the key properties of 2-amino-N-[(2R)-1-[[(1S)-1-(ethylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
2-amino-N-[(2R)-1-[[(1S)-1-(ethylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 517.63 g/mol, XLogP of 2.42, 10 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-1-[[(1S)-1-(ethylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 11016748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).