(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[12-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]dodecanoylamino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[12-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]dodecanoylamino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[12-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]dodecanoylamino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[12-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]dodecanoylamino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 25259730) has the molecular formula C56H92N14O17 and a molecular weight of 1233.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[12-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]dodecanoylamino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[12-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]dodecanoylamino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID	25259730
Molecular Formula	C56H92N14O17
Molecular Weight	1233.43 g/mol
Exact Mass	1232.68
IUPAC Name	(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[12-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]dodecanoylamino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES	C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCCCCNC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChI	InChI=1S/C56H92N14O17/c1-38(51(82)64-42(55(86)87)31-39-16-18-40(72)19-17-39)62-53(84)44-14-12-22-70(44)54(85)43(37-71)65-52(83)41(13-11-21-60-56(57)58)63-45(73)15-9-7-5-3-2-4-6-8-10-20-59-46(74)32-61-47(75)33-66-23-25-67(34-48(76)77)27-29-69(36-50(80)81)30-28-68(26-24-66)35-49(78)79/h16-19,38,41-44,71-72H,2-15,20-37H2,1H3,(H,59,74)(H,61,75)(H,62,84)(H,63,73)(H,64,82)(H,65,83)(H,76,77)(H,78,79)(H,80,81)(H,86,87)(H4,57,58,60)/t38-,41-,42-,43-,44-/m0/s1
InChIKey	PWTYALMIASVUEJ-NGXMKAKLSA-N
XLogP	-3.38
TPSA	461.93 Å²
H-Bond Donors	14
H-Bond Acceptors	18
Rotatable Bonds	38
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.43
LogP ≤ 5	-3.38
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

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'}

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[12-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]dodecanoylamino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[12-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]dodecanoylamino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 25259730) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[12-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]dodecanoylamino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[12-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]dodecanoylamino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[12-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]dodecanoylamino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCCCCNC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[12-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]dodecanoylamino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is PWTYALMIASVUEJ-NGXMKAKLSA-N. The full InChI is InChI=1S/C56H92N14O17/c1-38(51(82)64-42(55(86)87)31-39-16-18-40(72)19-17-39)62-53(84)44-14-12-22-70(44)54(85)43(37-71)65-52(83)41(13-11-21-60-56(57)58)63-45(73)15-9-7-5-3-2-4-6-8-10-20-59-46(74)32-61-47(75)33-66-23-25-67(34-48(76)77)27-29-69(36-50(80)81)30-28-68(26-24-66)35-49(78)79/h16-19,38,41-44,71-72H,2-15,20-37H2,1H3,(H,59,74)(H,61,75)(H,62,84)(H,63,73)(H,64,82)(H,65,83)(H,76,77)(H,78,79)(H,80,81)(H,86,87)(H4,57,58,60)/t38-,41-,42-,43-,44-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[12-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]dodecanoylamino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[12-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]dodecanoylamino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 25259730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).