(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

C59H102N16O13 — CID 78224563

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (PubChem CID 78224563) has the molecular formula C59H102N16O13 and a molecular weight of 1243.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
• PubChem CID: 78224563
• Molecular Formula: C59H102N16O13
• Molecular Weight: 1243.56 g/mol
• Exact Mass: 1242.78
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C59H102N16O13/c1-35(2)31-43(53(82)69-41(23-15-29-66-59(63)64)52(81)72-45(33-37-17-6-5-7-18-37)55(84)74-46(58(87)88)34-48(76)77)71-51(80)40(20-9-12-26-61)67-50(79)39(19-8-11-25-60)68-54(83)44(32-36(3)4)73-56(85)47-24-16-30-75(47)57(86)42(21-10-13-27-62)70-49(78)38-22-14-28-65-38/h5-7,17-18,35-36,38-47,59,65-66H,8-16,19-34,60-64H2,1-4H3,(H,67,79)(H,68,83)(H,69,82)(H,70,78)(H,71,80)(H,72,81)(H,73,85)(H,74,84)(H,76,77)(H,87,88)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
• InChIKey: QEIWKBOQVLBIHX-CIRMSXBNSA-N
• XLogP: -2.54
• TPSA: 481.87 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.56
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (CID 78224563) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?

The InChIKey is QEIWKBOQVLBIHX-CIRMSXBNSA-N. The full InChI is InChI=1S/C59H102N16O13/c1-35(2)31-43(53(82)69-41(23-15-29-66-59(63)64)52(81)72-45(33-37-17-6-5-7-18-37)55(84)74-46(58(87)88)34-48(76)77)71-51(80)40(20-9-12-26-61)67-50(79)39(19-8-11-25-60)68-54(83)44(32-36(3)4)73-56(85)47-24-16-30-75(47)57(86)42(21-10-13-27-62)70-49(78)38-22-14-28-65-38/h5-7,17-18,35-36,38-47,59,65-66H,8-16,19-34,60-64H2,1-4H3,(H,67,79)(H,68,83)(H,69,82)(H,70,78)(H,71,80)(H,72,81)(H,73,85)(H,74,84)(H,76,77)(H,87,88)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid has a molecular weight of 1243.56 g/mol, XLogP of -2.54, 43 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 78224563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).