(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[3-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide

C50H55N7O7 — CID 155547123

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[3-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C50H55N7O7/c1-33(55-49(63)42(51)29-35-21-23-37(58)24-22-35)48(62)54-31-46(60)56-43(30-34-13-4-2-5-14-34)50(64)53-27-25-45(59)52-26-10-3-11-28-57-32-41(39-18-8-9-20-44(39)57)47(61)40-19-12-16-36-15-6-7-17-38(36)40/h2,4-9,12-24,32-33,42-43,58H,3,10-11,25-31,51H2,1H3,(H,52,59)(H,53,64)(H,54,62)(H,55,63)(H,56,60)/t33-,42+,43+/m1/s1
InChIKeyQJGBVIDRASXRGH-UMMZYGFUSA-N
MW866.03 g/mol
LogP4.44
Rot. Bonds22

About (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[3-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[3-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide (PubChem CID 155547123) has the molecular formula C50H55N7O7 and a molecular weight of 866.03 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[3-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[3-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
PubChem CID155547123
Molecular FormulaC50H55N7O7
Molecular Weight866.03 g/mol
Exact Mass865.42
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[3-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C50H55N7O7/c1-33(55-49(63)42(51)29-35-21-23-37(58)24-22-35)48(62)54-31-46(60)56-43(30-34-13-4-2-5-14-34)50(64)53-27-25-45(59)52-26-10-3-11-28-57-32-41(39-18-8-9-20-44(39)57)47(61)40-19-12-16-36-15-6-7-17-38(36)40/h2,4-9,12-24,32-33,42-43,58H,3,10-11,25-31,51H2,1H3,(H,52,59)(H,53,64)(H,54,62)(H,55,63)(H,56,60)/t33-,42+,43+/m1/s1
InChIKeyQJGBVIDRASXRGH-UMMZYGFUSA-N
XLogP4.44
TPSA213.75 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.03
LogP ≤ 54.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[3-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[3-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[3-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide (CID 155547123) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[3-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[3-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[3-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide is C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[3-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide?
The InChIKey is QJGBVIDRASXRGH-UMMZYGFUSA-N. The full InChI is InChI=1S/C50H55N7O7/c1-33(55-49(63)42(51)29-35-21-23-37(58)24-22-35)48(62)54-31-46(60)56-43(30-34-13-4-2-5-14-34)50(64)53-27-25-45(59)52-26-10-3-11-28-57-32-41(39-18-8-9-20-44(39)57)47(61)40-19-12-16-36-15-6-7-17-38(36)40/h2,4-9,12-24,32-33,42-43,58H,3,10-11,25-31,51H2,1H3,(H,52,59)(H,53,64)(H,54,62)(H,55,63)(H,56,60)/t33-,42+,43+/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[3-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide?
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[3-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide has a molecular weight of 866.03 g/mol, XLogP of 4.44, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[3-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 155547123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).