(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(3S)-2-[(2S)-3-carboxy-2-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

C60H84N14O12 — CID 25175564

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(3S)-2-[(2S)-3-carboxy-2-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(3S)-2-[(2S)-3-carboxy-2-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (PubChem CID 25175564) has the molecular formula C60H84N14O12 and a molecular weight of 1193.42 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(3S)-2-[(2S)-3-carboxy-2-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(3S)-2-[(2S)-3-carboxy-2-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 25175564
• Molecular Formula: C60H84N14O12
• Molecular Weight: 1193.42 g/mol
• Exact Mass: 1192.64
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(3S)-2-[(2S)-3-carboxy-2-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• SMILES: CCCC[C@H](NC(=O)N(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](Cc1ccc(CN2CCOCC2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C60H84N14O12/c1-4-5-16-45(71-60(85)72(2)3)53(78)70-49(33-51(75)76)57(82)74-36-40-14-7-6-13-39(40)32-50(74)56(81)69-47(30-37-20-22-38(23-21-37)35-73-26-28-86-29-27-73)54(79)66-44(19-12-25-64-59(62)63)52(77)68-48(31-41-34-65-43-17-9-8-15-42(41)43)55(80)67-46(58(83)84)18-10-11-24-61/h6-9,13-15,17,20-23,34,44-50,65H,4-5,10-12,16,18-19,24-33,35-36,61H2,1-3H3,(H,66,79)(H,67,80)(H,68,77)(H,69,81)(H,70,78)(H,71,85)(H,75,76)(H,83,84)(H4,62,63,64)/t44-,45-,46-,47+,48-,49-,50-/m0/s1
• InChIKey: UTKMIFQVTMJJFY-COINPRIXSA-N
• XLogP: 0.73
• TPSA: 391.43 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.42
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(3S)-2-[(2S)-3-carboxy-2-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(3S)-2-[(2S)-3-carboxy-2-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (CID 25175564) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(3S)-2-[(2S)-3-carboxy-2-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(3S)-2-[(2S)-3-carboxy-2-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(3S)-2-[(2S)-3-carboxy-2-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)N(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](Cc1ccc(CN2CCOCC2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(3S)-2-[(2S)-3-carboxy-2-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The InChIKey is UTKMIFQVTMJJFY-COINPRIXSA-N. The full InChI is InChI=1S/C60H84N14O12/c1-4-5-16-45(71-60(85)72(2)3)53(78)70-49(33-51(75)76)57(82)74-36-40-14-7-6-13-39(40)32-50(74)56(81)69-47(30-37-20-22-38(23-21-37)35-73-26-28-86-29-27-73)54(79)66-44(19-12-25-64-59(62)63)52(77)68-48(31-41-34-65-43-17-9-8-15-42(41)43)55(80)67-46(58(83)84)18-10-11-24-61/h6-9,13-15,17,20-23,34,44-50,65H,4-5,10-12,16,18-19,24-33,35-36,61H2,1-3H3,(H,66,79)(H,67,80)(H,68,77)(H,69,81)(H,70,78)(H,71,85)(H,75,76)(H,83,84)(H4,62,63,64)/t44-,45-,46-,47+,48-,49-,50-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(3S)-2-[(2S)-3-carboxy-2-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(3S)-2-[(2S)-3-carboxy-2-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid has a molecular weight of 1193.42 g/mol, XLogP of 0.73, 32 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(3S)-2-[(2S)-3-carboxy-2-[[(2S)-2-(dimethylcarbamoylamino)hexanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 25175564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).