(2S)-N-[(2S)-1-[2-[1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide

C55H70N14O10 — CID 10819989

IUPAC(2S)-N-[(2S)-1-[2-[1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cn1c(=O)n(CCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc2ccccc2)c(=O)c2ccccc21)C(N)=O
InChIInChI=1S/C55H70N14O10/c1-31(2)22-41(48(58)72)65-52(76)42(23-32(3)4)66-53(77)44(26-35-28-59-30-62-35)63-47(71)29-69-45-17-11-9-15-37(45)54(78)68(55(69)79)21-20-60-50(74)43(25-34-27-61-39-16-10-8-14-36(34)39)67-51(75)40(18-19-46(57)70)64-49(73)38(56)24-33-12-6-5-7-13-33/h5-17,27-28,30-32,38,40-44,61H,18-26,29,56H2,1-4H3,(H2,57,70)(H2,58,72)(H,59,62)(H,60,74)(H,63,71)(H,64,73)(H,65,76)(H,66,77)(H,67,75)/t38-,40+,41+,42+,43+,44+/m1/s1
InChIKeyBMVJUNWOGIKLOV-GZXHSRELSA-N
MW1087.25 g/mol
LogP-0.19
Rot. Bonds29

About (2S)-N-[(2S)-1-[2-[1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide

(2S)-N-[(2S)-1-[2-[1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide (PubChem CID 10819989) has the molecular formula C55H70N14O10 and a molecular weight of 1087.25 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[2-[1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[2-[1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide
PubChem CID10819989
Molecular FormulaC55H70N14O10
Molecular Weight1087.25 g/mol
Exact Mass1086.54
IUPAC Name(2S)-N-[(2S)-1-[2-[1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cn1c(=O)n(CCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc2ccccc2)c(=O)c2ccccc21)C(N)=O
InChIInChI=1S/C55H70N14O10/c1-31(2)22-41(48(58)72)65-52(76)42(23-32(3)4)66-53(77)44(26-35-28-59-30-62-35)63-47(71)29-69-45-17-11-9-15-37(45)54(78)68(55(69)79)21-20-60-50(74)43(25-34-27-61-39-16-10-8-14-36(34)39)67-51(75)40(18-19-46(57)70)64-49(73)38(56)24-33-12-6-5-7-13-33/h5-17,27-28,30-32,38,40-44,61H,18-26,29,56H2,1-4H3,(H2,57,70)(H2,58,72)(H,59,62)(H,60,74)(H,63,71)(H,64,73)(H,65,76)(H,66,77)(H,67,75)/t38-,40+,41+,42+,43+,44+/m1/s1
InChIKeyBMVJUNWOGIKLOV-GZXHSRELSA-N
XLogP-0.19
TPSA375.27 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.25
LogP ≤ 5-0.19
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Analyze (2S)-N-[(2S)-1-[2-[1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[2-[1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide?
The IUPAC name of (2S)-N-[(2S)-1-[2-[1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide (CID 10819989) is (2S)-N-[(2S)-1-[2-[1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[2-[1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-[2-[1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cn1c(=O)n(CCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc2ccccc2)c(=O)c2ccccc21)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[2-[1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide?
The InChIKey is BMVJUNWOGIKLOV-GZXHSRELSA-N. The full InChI is InChI=1S/C55H70N14O10/c1-31(2)22-41(48(58)72)65-52(76)42(23-32(3)4)66-53(77)44(26-35-28-59-30-62-35)63-47(71)29-69-45-17-11-9-15-37(45)54(78)68(55(69)79)21-20-60-50(74)43(25-34-27-61-39-16-10-8-14-36(34)39)67-51(75)40(18-19-46(57)70)64-49(73)38(56)24-33-12-6-5-7-13-33/h5-17,27-28,30-32,38,40-44,61H,18-26,29,56H2,1-4H3,(H2,57,70)(H2,58,72)(H,59,62)(H,60,74)(H,63,71)(H,64,73)(H,65,76)(H,66,77)(H,67,75)/t38-,40+,41+,42+,43+,44+/m1/s1.
What are the key properties of (2S)-N-[(2S)-1-[2-[1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide?
(2S)-N-[(2S)-1-[2-[1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide has a molecular weight of 1087.25 g/mol, XLogP of -0.19, 29 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[2-[1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]pentanediamide is sourced from PubChem (CID 10819989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).