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

C59H93N19O13 — CID 56641531

About (4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]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-[[2-[[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 56641531) has the molecular formula C59H93N19O13 and a molecular weight of 1276.51 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-[[2-[[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]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-[[2-[[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 56641531
• Molecular Formula: C59H93N19O13
• Molecular Weight: 1276.51 g/mol
• Exact Mass: 1275.72
• IUPAC Name: (4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]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)NC(=O)CNN1C(=O)c2ccc(N(C)C)cc2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
• InChI: InChI=1S/C59H93N19O13/c1-8-33(4)47(55(89)75-44(29-35-16-10-9-11-17-35)53(87)70-39(48(61)82)23-24-46(80)81)76-54(88)43(28-32(2)3)74-52(86)42(20-15-27-67-59(64)65)73-51(85)41(19-14-26-66-58(62)63)72-50(84)40(18-12-13-25-60)71-49(83)34(5)69-45(79)31-68-78-56(90)37-22-21-36(77(6)7)30-38(37)57(78)91/h9-11,16-17,21-22,30,32-34,39-44,47,68H,8,12-15,18-20,23-29,31,60H2,1-7H3,(H2,61,82)(H,69,79)(H,70,87)(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,89)(H,76,88)(H,80,81)(H4,62,63,66)(H4,64,65,67)/t33-,34-,39-,40-,41-,42-,43-,44-,47-/m0/s1
• InChIKey: HGUZXIPPQDARRK-CJKLPDFPSA-N
• XLogP: -3.33
• TPSA: 520.66 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 41
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.51
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

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-[[2-[[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]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-[[2-[[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (CID 56641531) is (4S)-5-amino-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]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-[[2-[[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]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-[[2-[[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]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)NC(=O)CNN1C(=O)c2ccc(N(C)C)cc2C1=O)C(=O)N[C@@H](Cc1ccccc1)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-[[2-[[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is HGUZXIPPQDARRK-CJKLPDFPSA-N. The full InChI is InChI=1S/C59H93N19O13/c1-8-33(4)47(55(89)75-44(29-35-16-10-9-11-17-35)53(87)70-39(48(61)82)23-24-46(80)81)76-54(88)43(28-32(2)3)74-52(86)42(20-15-27-67-59(64)65)73-51(85)41(19-14-26-66-58(62)63)72-50(84)40(18-12-13-25-60)71-49(83)34(5)69-45(79)31-68-78-56(90)37-22-21-36(77(6)7)30-38(37)57(78)91/h9-11,16-17,21-22,30,32-34,39-44,47,68H,8,12-15,18-20,23-29,31,60H2,1-7H3,(H2,61,82)(H,69,79)(H,70,87)(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,89)(H,76,88)(H,80,81)(H4,62,63,66)(H4,64,65,67)/t33-,34-,39-,40-,41-,42-,43-,44-,47-/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-[[2-[[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]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-[[2-[[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1276.51 g/mol, XLogP of -3.33, 41 rotatable bonds, 16 hydrogen bond donors, and 17 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-[[2-[[5-(dimethylamino)-1,3-dioxoisoindol-2-yl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 56641531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).