(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C74H108N20O22 — CID 175776095

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O)C(C)C

InChIInChI=1S/C74H108N20O22/c1-9-39(8)62(94-73(115)61(38(6)7)93-69(111)51(26-41-12-16-45(97)17-13-41)88-71(113)54(33-95)84-57(100)31-80-64(106)50(25-40-10-14-44(96)15-11-40)87-63(105)46(75)18-21-55(76)98)74(116)86-47(19-22-56(77)99)66(108)90-53(28-43-30-79-35-83-43)70(112)92-60(37(4)5)72(114)91-49(24-36(2)3)68(110)85-48(20-23-58(101)102)67(109)89-52(27-42-29-78-34-82-42)65(107)81-32-59(103)104/h10-17,29-30,34-39,46-54,60-62,95-97H,9,18-28,31-33,75H2,1-8H3,(H2,76,98)(H2,77,99)(H,78,82)(H,79,83)(H,80,106)(H,81,107)(H,84,100)(H,85,110)(H,86,116)(H,87,105)(H,88,113)(H,89,109)(H,90,108)(H,91,114)(H,92,112)(H,93,111)(H,94,115)(H,101,102)(H,103,104)/t39-,46-,47-,48-,49-,50-,51-,52-,53-,54-,60-,61-,62-/m0/s1

InChIKeyPHWWCOCYMCRFRN-DLPQKRQLSA-N

MW1629.80 g/mol

LogP-5.42

Rot. Bonds51

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175776095) has the molecular formula C74H108N20O22 and a molecular weight of 1629.80 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID	175776095
Molecular Formula	C74H108N20O22
Molecular Weight	1629.80 g/mol
Exact Mass	1628.79
IUPAC Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O)C(C)C
InChI	InChI=1S/C74H108N20O22/c1-9-39(8)62(94-73(115)61(38(6)7)93-69(111)51(26-41-12-16-45(97)17-13-41)88-71(113)54(33-95)84-57(100)31-80-64(106)50(25-40-10-14-44(96)15-11-40)87-63(105)46(75)18-21-55(76)98)74(116)86-47(19-22-56(77)99)66(108)90-53(28-43-30-79-35-83-43)70(112)92-60(37(4)5)72(114)91-49(24-36(2)3)68(110)85-48(20-23-58(101)102)67(109)89-52(27-42-29-78-34-82-42)65(107)81-32-59(103)104/h10-17,29-30,34-39,46-54,60-62,95-97H,9,18-28,31-33,75H2,1-8H3,(H2,76,98)(H2,77,99)(H,78,82)(H,79,83)(H,80,106)(H,81,107)(H,84,100)(H,85,110)(H,86,116)(H,87,105)(H,88,113)(H,89,109)(H,90,108)(H,91,114)(H,92,112)(H,93,111)(H,94,115)(H,101,102)(H,103,104)/t39-,46-,47-,48-,49-,50-,51-,52-,53-,54-,60-,61-,62-/m0/s1
InChIKey	PHWWCOCYMCRFRN-DLPQKRQLSA-N
XLogP	-5.42
TPSA	683.15 Å²
H-Bond Donors	23
H-Bond Acceptors	23
Rotatable Bonds	51
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1629.80
LogP ≤ 5	-5.42
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	23

Analyze (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 175776095) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is PHWWCOCYMCRFRN-DLPQKRQLSA-N. The full InChI is InChI=1S/C74H108N20O22/c1-9-39(8)62(94-73(115)61(38(6)7)93-69(111)51(26-41-12-16-45(97)17-13-41)88-71(113)54(33-95)84-57(100)31-80-64(106)50(25-40-10-14-44(96)15-11-40)87-63(105)46(75)18-21-55(76)98)74(116)86-47(19-22-56(77)99)66(108)90-53(28-43-30-79-35-83-43)70(112)92-60(37(4)5)72(114)91-49(24-36(2)3)68(110)85-48(20-23-58(101)102)67(109)89-52(27-42-29-78-34-82-42)65(107)81-32-59(103)104/h10-17,29-30,34-39,46-54,60-62,95-97H,9,18-28,31-33,75H2,1-8H3,(H2,76,98)(H2,77,99)(H,78,82)(H,79,83)(H,80,106)(H,81,107)(H,84,100)(H,85,110)(H,86,116)(H,87,105)(H,88,113)(H,89,109)(H,90,108)(H,91,114)(H,92,112)(H,93,111)(H,94,115)(H,101,102)(H,103,104)/t39-,46-,47-,48-,49-,50-,51-,52-,53-,54-,60-,61-,62-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175776095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).