(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-5-oxopentanoic acid

Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-5-oxopentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C72H107N21O19 — CID 175840420

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-5-oxopentanoic acid

SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)[C@@H](C)CC)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)O)C(C)C

InChIInChI=1S/C72H107N21O19/c1-9-39(8)60(93-69(109)59(38(6)7)92-66(106)51(27-41-14-18-45(95)19-15-41)84-56(98)33-80-55(97)32-81-62(102)50(26-40-12-16-44(94)17-13-40)87-61(101)46(73)20-22-54(74)96)70(110)86-47(11-10-24-79-72(75)76)63(103)88-52(28-42-30-77-34-82-42)67(107)91-58(37(4)5)68(108)89-49(25-36(2)3)65(105)85-48(21-23-57(99)100)64(104)90-53(71(111)112)29-43-31-78-35-83-43/h12-19,30-31,34-39,46-53,58-60,94-95H,9-11,20-29,32-33,73H2,1-8H3,(H2,74,96)(H,77,82)(H,78,83)(H,80,97)(H,81,102)(H,84,98)(H,85,105)(H,86,110)(H,87,101)(H,88,103)(H,89,108)(H,90,104)(H,91,107)(H,92,106)(H,93,109)(H,99,100)(H,111,112)(H4,75,76,79)/t39-,46-,47-,48-,49-,50-,51-,52-,53-,58-,59-,60-/m0/s1

InChIKeyDLCDCFZPHWECAS-BPGXJXIOSA-N

MW1570.78 g/mol

LogP-3.90

Rot. Bonds49

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 175840420) has the molecular formula C72H107N21O19 and a molecular weight of 1570.78 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-5-oxopentanoic acid
PubChem CID	175840420
Molecular Formula	C72H107N21O19
Molecular Weight	1570.78 g/mol
Exact Mass	1569.81
IUPAC Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-5-oxopentanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)[C@@H](C)CC)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)O)C(C)C
InChI	InChI=1S/C72H107N21O19/c1-9-39(8)60(93-69(109)59(38(6)7)92-66(106)51(27-41-14-18-45(95)19-15-41)84-56(98)33-80-55(97)32-81-62(102)50(26-40-12-16-44(94)17-13-40)87-61(101)46(73)20-22-54(74)96)70(110)86-47(11-10-24-79-72(75)76)63(103)88-52(28-42-30-77-34-82-42)67(107)91-58(37(4)5)68(108)89-49(25-36(2)3)65(105)85-48(21-23-57(99)100)64(104)90-53(71(111)112)29-43-31-78-35-83-43/h12-19,30-31,34-39,46-53,58-60,94-95H,9-11,20-29,32-33,73H2,1-8H3,(H2,74,96)(H,77,82)(H,78,83)(H,80,97)(H,81,102)(H,84,98)(H,85,105)(H,86,110)(H,87,101)(H,88,103)(H,89,108)(H,90,104)(H,91,107)(H,92,106)(H,93,109)(H,99,100)(H,111,112)(H4,75,76,79)/t39-,46-,47-,48-,49-,50-,51-,52-,53-,58-,59-,60-/m0/s1
InChIKey	DLCDCFZPHWECAS-BPGXJXIOSA-N
XLogP	-3.90
TPSA	652.63 Å²
H-Bond Donors	23
H-Bond Acceptors	21
Rotatable Bonds	49
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1570.78
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	21

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 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

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

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-5-oxopentanoic acid (CID 175840420) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)[C@@H](C)CC)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)O)C(C)C.

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

The InChIKey is DLCDCFZPHWECAS-BPGXJXIOSA-N. The full InChI is InChI=1S/C72H107N21O19/c1-9-39(8)60(93-69(109)59(38(6)7)92-66(106)51(27-41-14-18-45(95)19-15-41)84-56(98)33-80-55(97)32-81-62(102)50(26-40-12-16-44(94)17-13-40)87-61(101)46(73)20-22-54(74)96)70(110)86-47(11-10-24-79-72(75)76)63(103)88-52(28-42-30-77-34-82-42)67(107)91-58(37(4)5)68(108)89-49(25-36(2)3)65(105)85-48(21-23-57(99)100)64(104)90-53(71(111)112)29-43-31-78-35-83-43/h12-19,30-31,34-39,46-53,58-60,94-95H,9-11,20-29,32-33,73H2,1-8H3,(H2,74,96)(H,77,82)(H,78,83)(H,80,97)(H,81,102)(H,84,98)(H,85,105)(H,86,110)(H,87,101)(H,88,103)(H,89,108)(H,90,104)(H,91,107)(H,92,106)(H,93,109)(H,99,100)(H,111,112)(H4,75,76,79)/t39-,46-,47-,48-,49-,50-,51-,52-,53-,58-,59-,60-/m0/s1.

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

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175840420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).