cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopropane-1-carboxylate

About cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopropane-1-carboxylate

cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopropane-1-carboxylate (PubChem CID 67430010) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name	cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopropane-1-carboxylate
PubChem CID	67430010
Molecular Formula	C31H38N4O6
Molecular Weight	562.67 g/mol
Exact Mass	562.28
IUPAC Name	cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopropane-1-carboxylate
SMILES	Cn1c(C(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)N[C@H]2C[C@H]2C(=O)OC(C)(C)C)cc2ccccc21
InChI	InChI=1S/C31H38N4O6/c1-31(2,3)41-29(38)22-18-24(22)34-27(36)23(14-10-16-32-30(39)40-19-20-11-6-5-7-12-20)33-28(37)26-17-21-13-8-9-15-25(21)35(26)4/h5-9,11-13,15,17,22-24H,10,14,16,18-19H2,1-4H3,(H,32,39)(H,33,37)(H,34,36)/t22-,23+,24+/m1/s1
InChIKey	RBRWXDKFRCBLJZ-SGNDLWITSA-N
XLogP	3.83
TPSA	127.76 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopropane-1-carboxylate (CID 67430010) is cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopropane-1-carboxylate is Cn1c(C(=O)N[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)N[C@H]2C[C@H]2C(=O)OC(C)(C)C)cc2ccccc21.

What is the InChIKey of cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopropane-1-carboxylate?

The InChIKey is RBRWXDKFRCBLJZ-SGNDLWITSA-N. The full InChI is InChI=1S/C31H38N4O6/c1-31(2,3)41-29(38)22-18-24(22)34-27(36)23(14-10-16-32-30(39)40-19-20-11-6-5-7-12-20)33-28(37)26-17-21-13-8-9-15-25(21)35(26)4/h5-9,11-13,15,17,22-24H,10,14,16,18-19H2,1-4H3,(H,32,39)(H,33,37)(H,34,36)/t22-,23+,24+/m1/s1.

What are the key properties of cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopropane-1-carboxylate?

cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopropane-1-carboxylate has a molecular weight of 562.67 g/mol, XLogP of 3.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(1-methylindole-2-carbonyl)amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 67430010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).