(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoic acid

C67H106N20O28P2 — CID 25074588

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoic acid (PubChem CID 25074588) has the molecular formula C67H106N20O28P2 and a molecular weight of 1701.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoic acid
• PubChem CID: 25074588
• Molecular Formula: C67H106N20O28P2
• Molecular Weight: 1701.64 g/mol
• Exact Mass: 1700.70
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoic acid
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)O
• InChI: InChI=1S/C67H106N20O28P2/c1-33(2)20-42(82-62(104)47(27-88)86-64(106)49(29-90)84-59(101)40(77-35(4)92)9-7-19-73-67(71)72)60(102)80-41(8-5-6-18-68)58(100)76-34(3)55(97)81-43(21-36-10-14-38(15-11-36)31-116(110,111)112)56(98)74-26-54(96)79-45(23-51(69)93)57(99)75-25-53(95)78-44(22-37-12-16-39(17-13-37)32-117(113,114)115)61(103)85-50(30-91)65(107)87-48(28-89)63(105)83-46(66(108)109)24-52(70)94/h10-17,33-34,40-50,88-91H,5-9,18-32,68H2,1-4H3,(H2,69,93)(H2,70,94)(H,74,98)(H,75,99)(H,76,100)(H,77,92)(H,78,95)(H,79,96)(H,80,102)(H,81,97)(H,82,104)(H,83,105)(H,84,101)(H,85,103)(H,86,106)(H,87,107)(H,108,109)(H4,71,72,73)(H2,110,111,112)(H2,113,114,115)/t34-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
• InChIKey: JNROXRPUFZSHNV-XPCRDPPRSA-N
• XLogP: -12.05
• TPSA: 817.28 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 25
• Rotatable Bonds: 54
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1701.64
LogP ≤ 5	-12.05
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	25

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoic acid (CID 25074588) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoic acid?

The InChIKey is JNROXRPUFZSHNV-XPCRDPPRSA-N. The full InChI is InChI=1S/C67H106N20O28P2/c1-33(2)20-42(82-62(104)47(27-88)86-64(106)49(29-90)84-59(101)40(77-35(4)92)9-7-19-73-67(71)72)60(102)80-41(8-5-6-18-68)58(100)76-34(3)55(97)81-43(21-36-10-14-38(15-11-36)31-116(110,111)112)56(98)74-26-54(96)79-45(23-51(69)93)57(99)75-25-53(95)78-44(22-37-12-16-39(17-13-37)32-117(113,114)115)61(103)85-50(30-91)65(107)87-48(28-89)63(105)83-46(66(108)109)24-52(70)94/h10-17,33-34,40-50,88-91H,5-9,18-32,68H2,1-4H3,(H2,69,93)(H2,70,94)(H,74,98)(H,75,99)(H,76,100)(H,77,92)(H,78,95)(H,79,96)(H,80,102)(H,81,97)(H,82,104)(H,83,105)(H,84,101)(H,85,103)(H,86,106)(H,87,107)(H,108,109)(H4,71,72,73)(H2,110,111,112)(H2,113,114,115)/t34-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoic acid has a molecular weight of 1701.64 g/mol, XLogP of -12.05, 54 rotatable bonds, 28 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-[4-(phosphonomethyl)phenyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 25074588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).