(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-aminohexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide

C76H107N21O14 — CID 59350429

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-aminohexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(N3CCN(C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)CC3)cc2c1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(C)=O)C(C)C
InChIInChI=1S/C76H107N21O14/c1-9-44(6)66(86-46(8)99)73(109)88-57(17-12-13-25-77)75(111)96-29-27-95(28-30-96)50-21-24-55-53(35-50)74(110)97(41-85-55)39-64(102)87-56(18-14-26-82-76(79)80)67(103)92-61(34-49-38-81-40-84-49)70(106)90-59(32-47-19-22-51(100)23-20-47)69(105)89-58(31-42(2)3)68(104)93-62(36-63(78)101)71(107)91-60(72(108)94-65(43(4)5)45(7)98)33-48-37-83-54-16-11-10-15-52(48)54/h10-11,15-16,19-24,35,37-38,40-44,56-62,65-66,83,100H,9,12-14,17-18,25-34,36,39,77H2,1-8H3,(H2,78,101)(H,81,84)(H,86,99)(H,87,102)(H,88,109)(H,89,105)(H,90,106)(H,91,107)(H,92,103)(H,93,104)(H,94,108)(H4,79,80,82)/t44-,56-,57-,58-,59-,60-,61-,62-,65-,66-/m0/s1
InChIKeySEWMEYFKIPLQHD-YWPZVPOUSA-N
MW1538.82 g/mol
LogP-0.33
Rot. Bonds42

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-aminohexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-aminohexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide (PubChem CID 59350429) has the molecular formula C76H107N21O14 and a molecular weight of 1538.82 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-aminohexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-aminohexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide
PubChem CID59350429
Molecular FormulaC76H107N21O14
Molecular Weight1538.82 g/mol
Exact Mass1537.83
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-aminohexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(N3CCN(C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)CC3)cc2c1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(C)=O)C(C)C
InChIInChI=1S/C76H107N21O14/c1-9-44(6)66(86-46(8)99)73(109)88-57(17-12-13-25-77)75(111)96-29-27-95(28-30-96)50-21-24-55-53(35-50)74(110)97(41-85-55)39-64(102)87-56(18-14-26-82-76(79)80)67(103)92-61(34-49-38-81-40-84-49)70(106)90-59(32-47-19-22-51(100)23-20-47)69(105)89-58(31-42(2)3)68(104)93-62(36-63(78)101)71(107)91-60(72(108)94-65(43(4)5)45(7)98)33-48-37-83-54-16-11-10-15-52(48)54/h10-11,15-16,19-24,35,37-38,40-44,56-62,65-66,83,100H,9,12-14,17-18,25-34,36,39,77H2,1-8H3,(H2,78,101)(H,81,84)(H,86,99)(H,87,102)(H,88,109)(H,89,105)(H,90,106)(H,91,107)(H,92,103)(H,93,104)(H,94,108)(H4,79,80,82)/t44-,56-,57-,58-,59-,60-,61-,62-,65-,66-/m0/s1
InChIKeySEWMEYFKIPLQHD-YWPZVPOUSA-N
XLogP-0.33
TPSA533.12 Ų
H-Bond Donors17
H-Bond Acceptors20
Rotatable Bonds42
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.82
LogP ≤ 5-0.33
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-aminohexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-aminohexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-aminohexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide (CID 59350429) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-aminohexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-aminohexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-aminohexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide is [H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(N3CCN(C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)CC3)cc2c1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(C)=O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-aminohexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide?
The InChIKey is SEWMEYFKIPLQHD-YWPZVPOUSA-N. The full InChI is InChI=1S/C76H107N21O14/c1-9-44(6)66(86-46(8)99)73(109)88-57(17-12-13-25-77)75(111)96-29-27-95(28-30-96)50-21-24-55-53(35-50)74(110)97(41-85-55)39-64(102)87-56(18-14-26-82-76(79)80)67(103)92-61(34-49-38-81-40-84-49)70(106)90-59(32-47-19-22-51(100)23-20-47)69(105)89-58(31-42(2)3)68(104)93-62(36-63(78)101)71(107)91-60(72(108)94-65(43(4)5)45(7)98)33-48-37-83-54-16-11-10-15-52(48)54/h10-11,15-16,19-24,35,37-38,40-44,56-62,65-66,83,100H,9,12-14,17-18,25-34,36,39,77H2,1-8H3,(H2,78,101)(H,81,84)(H,86,99)(H,87,102)(H,88,109)(H,89,105)(H,90,106)(H,91,107)(H,92,103)(H,93,104)(H,94,108)(H4,79,80,82)/t44-,56-,57-,58-,59-,60-,61-,62-,65-,66-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-aminohexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-aminohexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide has a molecular weight of 1538.82 g/mol, XLogP of -0.33, 42 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-6-aminohexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 59350429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).