[(2S,6R)-4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)-oxophosphanium

C51H95N29O13P+ — CID 166821514

About [(2S,6R)-4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)-oxophosphanium

[(2S,6R)-4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)-oxophosphanium (PubChem CID 166821514) has the molecular formula C51H95N29O13P+ and a molecular weight of 1353.48 g/mol. Its IUPAC name is [(2S,6R)-4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)-oxophosphanium.

Molecular Properties

• Compound Name: [(2S,6R)-4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)-oxophosphanium
• PubChem CID: 166821514
• Molecular Formula: C51H95N29O13P+
• Molecular Weight: 1353.48 g/mol
• Exact Mass: 1352.74
• IUPAC Name: [(2S,6R)-4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)-oxophosphanium
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N1C[C@@H](CO[P+](=O)N(C)C)O[C@@H](n2ccc(N)nc2=O)C1
• InChI: InChI=1S/C51H94N29O13P/c1-28(81)71-31(11-5-18-65-46(55)56)40(84)73-33(13-7-20-67-48(59)60)42(86)76-35(15-9-22-69-50(63)89)44(88)75-34(14-8-21-68-49(61)62)43(87)74-32(12-6-19-66-47(57)58)41(85)72-30(10-4-17-64-45(53)54)39(83)70-24-37(82)79-25-29(27-92-94(91)78(2)3)93-38(26-79)80-23-16-36(52)77-51(80)90/h16,23,29-35,38H,4-15,17-22,24-27H2,1-3H3,(H31-,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,81,83,84,85,86,87,88,89,90)/p+1/t29-,30-,31-,32-,33-,34-,35-,38+/m0/s1
• InChIKey: MIOZCRHLAXSEOE-GEZONKDASA-O
• XLogP: -9.45
• TPSA: 700.81 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 43
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.48
LogP ≤ 5	-9.45
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

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,6R)-4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)-oxophosphanium?

The IUPAC name of [(2S,6R)-4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)-oxophosphanium (CID 166821514) is [(2S,6R)-4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)-oxophosphanium.

What is the SMILES notation for [(2S,6R)-4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)-oxophosphanium?

The canonical SMILES for [(2S,6R)-4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)-oxophosphanium is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N1C[C@@H](CO[P+](=O)N(C)C)O[C@@H](n2ccc(N)nc2=O)C1.

What is the InChIKey of [(2S,6R)-4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)-oxophosphanium?

The InChIKey is MIOZCRHLAXSEOE-GEZONKDASA-O. The full InChI is InChI=1S/C51H94N29O13P/c1-28(81)71-31(11-5-18-65-46(55)56)40(84)73-33(13-7-20-67-48(59)60)42(86)76-35(15-9-22-69-50(63)89)44(88)75-34(14-8-21-68-49(61)62)43(87)74-32(12-6-19-66-47(57)58)41(85)72-30(10-4-17-64-45(53)54)39(83)70-24-37(82)79-25-29(27-92-94(91)78(2)3)93-38(26-79)80-23-16-36(52)77-51(80)90/h16,23,29-35,38H,4-15,17-22,24-27H2,1-3H3,(H31-,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,81,83,84,85,86,87,88,89,90)/p+1/t29-,30-,31-,32-,33-,34-,35-,38+/m0/s1.

What are the key properties of [(2S,6R)-4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)-oxophosphanium?

[(2S,6R)-4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)-oxophosphanium has a molecular weight of 1353.48 g/mol, XLogP of -9.45, 43 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,6R)-4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)-oxophosphanium is sourced from PubChem (CID 166821514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).