(4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]propanoyl]amino]-5-oxopentanoic acid

C51H86N18O12 — CID 56641395

About (4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]propanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 56641395) has the molecular formula C51H86N18O12 and a molecular weight of 1143.36 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 56641395
• Molecular Formula: C51H86N18O12
• Molecular Weight: 1143.36 g/mol
• Exact Mass: 1142.67
• IUPAC Name: (4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@@H](CN1C(=O)c2ccc(N(C)C)cc2C1=O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
• InChI: InChI=1S/C51H86N18O12/c1-8-27(4)39(47(79)66-37(46(78)61-32(40(54)72)18-19-38(70)71)25-69-48(80)30-17-16-29(68(6)7)24-31(30)49(69)81)67-45(77)36(23-26(2)3)65-44(76)35(15-12-22-60-51(57)58)64-43(75)34(14-11-21-59-50(55)56)63-42(74)33(13-9-10-20-52)62-41(73)28(5)53/h16-17,24,26-28,32-37,39H,8-15,18-23,25,52-53H2,1-7H3,(H2,54,72)(H,61,78)(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,79)(H,67,77)(H,70,71)(H4,55,56,59)(H4,57,58,60)/t27-,28-,32-,33-,34-,35-,36-,37-,39-/m0/s1
• InChIKey: BIYYASQRXSKYOX-WKTVEWJLSA-N
• XLogP: -4.23
• TPSA: 505.55 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.36
LogP ≤ 5	-4.23
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]propanoyl]amino]-5-oxopentanoic acid (CID 56641395) is (4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]propanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@@H](CN1C(=O)c2ccc(N(C)C)cc2C1=O)C(=O)N[C@@H](CCC(=O)O)C(N)=O.

What is the InChIKey of (4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is BIYYASQRXSKYOX-WKTVEWJLSA-N. The full InChI is InChI=1S/C51H86N18O12/c1-8-27(4)39(47(79)66-37(46(78)61-32(40(54)72)18-19-38(70)71)25-69-48(80)30-17-16-29(68(6)7)24-31(30)49(69)81)67-45(77)36(23-26(2)3)65-44(76)35(15-12-22-60-51(57)58)64-43(75)34(14-11-21-59-50(55)56)63-42(74)33(13-9-10-20-52)62-41(73)28(5)53/h16-17,24,26-28,32-37,39H,8-15,18-23,25,52-53H2,1-7H3,(H2,54,72)(H,61,78)(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,79)(H,67,77)(H,70,71)(H4,55,56,59)(H4,57,58,60)/t27-,28-,32-,33-,34-,35-,36-,37-,39-/m0/s1.

What are the key properties of (4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]propanoyl]amino]-5-oxopentanoic acid?

(4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1143.36 g/mol, XLogP of -4.23, 37 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 56641395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).